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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU 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/siRNA_1_ILR2-2ae35393/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_ILR2-2ae35393/inputs/seq.fa: 2 curr_seq: _UAAGACAAGUCUUCUUCUCAA_ curr_seq: _GAGAAGAAGACUUGUCUUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAGACAAGUCUUCUUCUCAA chainId: B, chainSeq: GAGAAGAAGACUUGUCUUAGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -100.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816889 (E_RNA) where: Base-Base interactions energy: -0.534 where: short stacking energy: -0.534 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: 63.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -230.313704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.313704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.313704 (E_RNA) where: Base-Base interactions energy: -105.055 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.010 local terms energy: -125.249063 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -13.701 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -226.373663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373663 (E_RNA) where: Base-Base interactions energy: -90.802 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.076 local terms energy: -136.925798 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -196.326895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.326895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.326895 (E_RNA) where: Base-Base interactions energy: -84.145 where: short stacking energy: -77.956 Base-Backbone interact. energy: -0.062 local terms energy: -112.289401 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -184.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.569837 (E_RNA) where: Base-Base interactions energy: -78.882 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.734 local terms energy: -104.953775 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -174.075384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.075384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.075384 (E_RNA) where: Base-Base interactions energy: -60.063 where: short stacking energy: -56.799 Base-Backbone interact. energy: 0.057 local terms energy: -114.776029 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -159.985730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.985730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.985730 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -50.652 Base-Backbone interact. energy: 1.566 local terms energy: -91.094195 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -148.343949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.343949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.343949 (E_RNA) where: Base-Base interactions energy: -54.581 where: short stacking energy: -43.340 Base-Backbone interact. energy: -0.455 local terms energy: -93.308591 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -3.379 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -148.203435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.203435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.203435 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -50.932 Base-Backbone interact. energy: 0.857 local terms energy: -98.313657 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -133.590973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.590973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.590973 (E_RNA) where: Base-Base interactions energy: -44.024 where: short stacking energy: -42.016 Base-Backbone interact. energy: 1.467 local terms energy: -91.033681 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -18.253 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -112.606526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.606526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.606526 (E_RNA) where: Base-Base interactions energy: -27.799 where: short stacking energy: -26.846 Base-Backbone interact. energy: -0.371 local terms energy: -84.436969 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -265.831586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.831586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.831586 (E_RNA) where: Base-Base interactions energy: -142.671 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.875 local terms energy: -122.285674 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -225.865550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.865550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865550 (E_RNA) where: Base-Base interactions energy: -95.700 where: short stacking energy: -92.194 Base-Backbone interact. energy: 1.445 local terms energy: -131.610488 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -191.382541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.382541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.382541 (E_RNA) where: Base-Base interactions energy: -81.433 where: short stacking energy: -76.714 Base-Backbone interact. energy: -0.354 local terms energy: -109.596408 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -176.520212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520212 (E_RNA) where: Base-Base interactions energy: -74.304 where: short stacking energy: -74.304 Base-Backbone interact. energy: 0.170 local terms energy: -102.385290 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -10.973 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -233.412324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.412324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.412324 (E_RNA) where: Base-Base interactions energy: -115.091 where: short stacking energy: -68.025 Base-Backbone interact. energy: 0.772 local terms energy: -119.876046 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -176.093570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.093570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.093570 (E_RNA) where: Base-Base interactions energy: -71.971 where: short stacking energy: -45.322 Base-Backbone interact. energy: -1.020 local terms energy: -103.102561 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -5.287 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -149.955957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.955957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.955957 (E_RNA) where: Base-Base interactions energy: -58.153 where: short stacking energy: -44.941 Base-Backbone interact. energy: -0.370 local terms energy: -91.432779 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -134.874812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.874812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.874812 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -40.836 Base-Backbone interact. energy: -1.465 local terms energy: -87.898430 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -132.146152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.146152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.146152 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -47.458 Base-Backbone interact. energy: 1.537 local terms energy: -83.366036 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -8.851 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -120.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.560154 (E_RNA) where: Base-Base interactions energy: -55.496 where: short stacking energy: -46.865 Base-Backbone interact. energy: 0.839 local terms energy: -65.903700 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -3.304 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -302.812215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.812215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.812215 (E_RNA) where: Base-Base interactions energy: -179.846 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.510 local terms energy: -122.456285 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -229.858297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.858297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.858297 (E_RNA) where: Base-Base interactions energy: -98.495 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.671 local terms energy: -130.692212 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -220.637998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.637998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.637998 (E_RNA) where: Base-Base interactions energy: -98.265 where: short stacking energy: -76.616 Base-Backbone interact. energy: 2.047 local terms energy: -124.419711 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -185.217551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.217551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.217551 (E_RNA) where: Base-Base interactions energy: -59.732 where: short stacking energy: -58.266 Base-Backbone interact. energy: -0.229 local terms energy: -126.071828 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -233.499795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.499795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.499795 (E_RNA) where: Base-Base interactions energy: -125.122 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.152 local terms energy: -108.631134 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -243.328210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.328210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.328210 (E_RNA) where: Base-Base interactions energy: -148.551 where: short stacking energy: -70.036 Base-Backbone interact. energy: -0.274 local terms energy: -94.526076 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -162.499746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.499746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.499746 (E_RNA) where: Base-Base interactions energy: -68.207 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.152 local terms energy: -94.140233 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -13.183 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -169.644665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.644665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.644665 (E_RNA) where: Base-Base interactions energy: -70.158 where: short stacking energy: -53.051 Base-Backbone interact. energy: -1.457 local terms energy: -98.029683 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -8.055 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -135.541867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.541867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.541867 (E_RNA) where: Base-Base interactions energy: -49.165 where: short stacking energy: -34.090 Base-Backbone interact. energy: -0.700 local terms energy: -85.677487 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: 2.751 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -127.106664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.106664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.106664 (E_RNA) where: Base-Base interactions energy: -44.451 where: short stacking energy: -37.895 Base-Backbone interact. energy: -0.283 local terms energy: -82.372303 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -22.204 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -380.235495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.235495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235495 (E_RNA) where: Base-Base interactions energy: -243.829 where: short stacking energy: -100.330 Base-Backbone interact. energy: -0.566 local terms energy: -135.840288 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -29.351 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -277.476783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.476783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.476783 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -79.177 Base-Backbone interact. energy: 0.118 local terms energy: -119.044817 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -15.986 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -230.030242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.030242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.030242 (E_RNA) where: Base-Base interactions energy: -118.622 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.331 local terms energy: -111.077378 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -213.765298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.765298 (E_RNA) where: Base-Base interactions energy: -125.695 where: short stacking energy: -55.999 Base-Backbone interact. energy: 0.560 local terms energy: -88.822118 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.820075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.820075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.820075 (E_RNA) where: Base-Base interactions energy: -111.354 where: short stacking energy: -77.658 Base-Backbone interact. energy: -1.886 local terms energy: -101.579607 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -250.608852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.608852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.608852 (E_RNA) where: Base-Base interactions energy: -146.090 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.236 local terms energy: -104.282741 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -150.020181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.020181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.020181 (E_RNA) where: Base-Base interactions energy: -67.952 where: short stacking energy: -46.909 Base-Backbone interact. energy: 1.185 local terms energy: -85.509593 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -137.332507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.332507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.332507 (E_RNA) where: Base-Base interactions energy: -51.165 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.551 local terms energy: -86.323652 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -134.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.987748 (E_RNA) where: Base-Base interactions energy: -47.742 where: short stacking energy: -45.311 Base-Backbone interact. energy: -0.138 local terms energy: -87.107926 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -130.501677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.501677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.501677 (E_RNA) where: Base-Base interactions energy: -59.391 where: short stacking energy: -29.189 Base-Backbone interact. energy: 2.006 local terms energy: -73.116800 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: 9.945 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -390.661732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.661732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.661732 (E_RNA) where: Base-Base interactions energy: -255.550 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.455 local terms energy: -134.657649 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -291.420702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.420702 (E_RNA) where: Base-Base interactions energy: -165.853 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.451 local terms energy: -125.116527 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.613 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -268.720123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.720123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.720123 (E_RNA) where: Base-Base interactions energy: -141.997 where: short stacking energy: -85.558 Base-Backbone interact. energy: -1.762 local terms energy: -124.961307 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -21.346 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -237.853538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.853538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.853538 (E_RNA) where: Base-Base interactions energy: -125.518 where: short stacking energy: -77.095 Base-Backbone interact. energy: -0.173 local terms energy: -112.162853 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.346 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -280.572149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.572149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.572149 (E_RNA) where: Base-Base interactions energy: -163.446 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.338 local terms energy: -116.898028 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -248.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.530158 (E_RNA) where: Base-Base interactions energy: -148.427 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.558 local terms energy: -99.545080 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -16.671 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -156.215955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.215955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.215955 (E_RNA) where: Base-Base interactions energy: -66.606 where: short stacking energy: -48.024 Base-Backbone interact. energy: -0.334 local terms energy: -89.275994 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: 0.808 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -125.058351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.058351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.058351 (E_RNA) where: Base-Base interactions energy: -47.419 where: short stacking energy: -38.587 Base-Backbone interact. energy: -0.664 local terms energy: -76.975039 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: 10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -150.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.568676 (E_RNA) where: Base-Base interactions energy: -62.147 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.723 local terms energy: -87.698992 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -0.913 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -132.366475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.366475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.366475 (E_RNA) where: Base-Base interactions energy: -50.369 where: short stacking energy: -41.291 Base-Backbone interact. energy: -0.502 local terms energy: -81.495834 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -2.993 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -395.710190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.710190 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.739 local terms energy: -135.245197 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -344.326173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.326173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.326173 (E_RNA) where: Base-Base interactions energy: -218.120 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.513 local terms energy: -125.693567 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -22.986 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: 7 Temperature: 1.000000 Total energy: -296.436126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.436126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.436126 (E_RNA) where: Base-Base interactions energy: -167.000 where: short stacking energy: -79.580 Base-Backbone interact. energy: 0.271 local terms energy: -129.706506 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -23.633 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -287.404028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.404028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.404028 (E_RNA) where: Base-Base interactions energy: -171.536 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.334 local terms energy: -115.533904 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -20.809 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -228.085757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.085757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.085757 (E_RNA) where: Base-Base interactions energy: -125.670 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.558 local terms energy: -101.857730 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -12.345 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -253.613478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.613478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.613478 (E_RNA) where: Base-Base interactions energy: -146.379 where: short stacking energy: -68.945 Base-Backbone interact. energy: -0.498 local terms energy: -106.736715 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -14.145 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: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -144.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.397479 (E_RNA) where: Base-Base interactions energy: -61.828 where: short stacking energy: -53.617 Base-Backbone interact. energy: 0.464 local terms energy: -83.569510 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -143.649961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.649961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.649961 (E_RNA) where: Base-Base interactions energy: -55.527 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.496 local terms energy: -87.626091 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -5.184 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -130.296333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.296333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.296333 (E_RNA) where: Base-Base interactions energy: -44.812 where: short stacking energy: -32.164 Base-Backbone interact. energy: 2.130 local terms energy: -87.614105 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -10.654 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -139.148781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.148781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.148781 (E_RNA) where: Base-Base interactions energy: -58.699 where: short stacking energy: -34.244 Base-Backbone interact. energy: 1.081 local terms energy: -81.530682 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -409.075686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.075686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.075686 (E_RNA) where: Base-Base interactions energy: -274.529 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.465 local terms energy: -134.081695 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.366 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -358.902182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.902182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.902182 (E_RNA) where: Base-Base interactions energy: -229.895 where: short stacking energy: -100.288 Base-Backbone interact. energy: 0.202 local terms energy: -129.208622 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -332.387514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.387514 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.319 local terms energy: -128.498234 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -292.674999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.674999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.674999 (E_RNA) where: Base-Base interactions energy: -178.026 where: short stacking energy: -60.571 Base-Backbone interact. energy: -1.839 local terms energy: -112.809706 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.119 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: 8 Temperature: 1.100000 Total energy: -264.012217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.012217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.012217 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -74.016 Base-Backbone interact. energy: 1.482 local terms energy: -112.082711 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -219.797471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.797471 (E_RNA) where: Base-Base interactions energy: -112.418 where: short stacking energy: -56.106 Base-Backbone interact. energy: 0.010 local terms energy: -107.389733 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -175.877623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.877623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.877623 (E_RNA) where: Base-Base interactions energy: -71.865 where: short stacking energy: -44.468 Base-Backbone interact. energy: 1.825 local terms energy: -105.837164 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -13.114 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: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -134.370287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.370287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.370287 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -30.172 Base-Backbone interact. energy: -1.299 local terms energy: -86.591563 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -132.119985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.119985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.119985 (E_RNA) where: Base-Base interactions energy: -45.948 where: short stacking energy: -36.747 Base-Backbone interact. energy: 0.814 local terms energy: -86.986276 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -131.449455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.449455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.449455 (E_RNA) where: Base-Base interactions energy: -58.004 where: short stacking energy: -28.534 Base-Backbone interact. energy: -0.301 local terms energy: -73.144226 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -424.870724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.870724 (E_RNA) where: Base-Base interactions energy: -287.006 where: short stacking energy: -122.407 Base-Backbone interact. energy: -0.587 local terms energy: -137.277770 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -34.321 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -379.942021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.942021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.942021 (E_RNA) where: Base-Base interactions energy: -247.915 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.534 local terms energy: -131.537552 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -329.316318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.316318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.316318 (E_RNA) where: Base-Base interactions energy: -203.071 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.209 local terms energy: -126.558741 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -321.836202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.836202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.836202 (E_RNA) where: Base-Base interactions energy: -199.551 where: short stacking energy: -82.410 Base-Backbone interact. energy: -0.210 local terms energy: -122.355437 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -260.905768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.905768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.905768 (E_RNA) where: Base-Base interactions energy: -156.519 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.003 local terms energy: -104.383110 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -204.882987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.882987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.882987 (E_RNA) where: Base-Base interactions energy: -100.765 where: short stacking energy: -58.244 Base-Backbone interact. energy: -0.263 local terms energy: -103.854804 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -13.563 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -162.681454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.681454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.681454 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -42.251 Base-Backbone interact. energy: -0.058 local terms energy: -92.570543 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -3.260 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -184.478427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.478427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.478427 (E_RNA) where: Base-Base interactions energy: -97.368 where: short stacking energy: -76.941 Base-Backbone interact. energy: 0.584 local terms energy: -89.096011 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -141.354206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.354206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.354206 (E_RNA) where: Base-Base interactions energy: -69.460 where: short stacking energy: -42.235 Base-Backbone interact. energy: -2.126 local terms energy: -69.768293 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -112.175660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.175660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.175660 (E_RNA) where: Base-Base interactions energy: -30.645 where: short stacking energy: -20.218 Base-Backbone interact. energy: -0.774 local terms energy: -80.756121 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: 0.984 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -405.009314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.009314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.009314 (E_RNA) where: Base-Base interactions energy: -267.046 where: short stacking energy: -112.259 Base-Backbone interact. energy: -1.792 local terms energy: -136.171036 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -29.743 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -433.598057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.598057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.598057 (E_RNA) where: Base-Base interactions energy: -300.721 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.586 local terms energy: -132.291215 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -348.990999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.990999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.990999 (E_RNA) where: Base-Base interactions energy: -217.917 where: short stacking energy: -101.177 Base-Backbone interact. energy: -1.459 local terms energy: -129.614728 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -327.384009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.384009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.384009 (E_RNA) where: Base-Base interactions energy: -210.000 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.662 local terms energy: -116.722378 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -260.034861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.034861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.034861 (E_RNA) where: Base-Base interactions energy: -140.517 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.529 local terms energy: -118.988353 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -233.059816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.059816 (E_RNA) where: Base-Base interactions energy: -128.534 where: short stacking energy: -62.811 Base-Backbone interact. energy: 2.017 local terms energy: -106.542312 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -148.850190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.850190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.850190 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -45.625 Base-Backbone interact. energy: 0.345 local terms energy: -101.146735 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -143.799407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.799407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.799407 (E_RNA) where: Base-Base interactions energy: -55.012 where: short stacking energy: -37.943 Base-Backbone interact. energy: 1.815 local terms energy: -90.602687 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -124.055749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.055749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.055749 (E_RNA) where: Base-Base interactions energy: -39.034 where: short stacking energy: -24.138 Base-Backbone interact. energy: 1.130 local terms energy: -86.151029 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: 1.236 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -117.037756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.037756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.037756 (E_RNA) where: Base-Base interactions energy: -42.251 where: short stacking energy: -27.126 Base-Backbone interact. energy: -0.706 local terms energy: -74.080337 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -406.960379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.960379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.960379 (E_RNA) where: Base-Base interactions energy: -264.410 where: short stacking energy: -112.103 Base-Backbone interact. energy: -1.411 local terms energy: -141.139425 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -434.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.339381 (E_RNA) where: Base-Base interactions energy: -307.036 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.947 local terms energy: -126.355921 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -26.500 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -350.854884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.854884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.854884 (E_RNA) where: Base-Base interactions energy: -212.398 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.810 local terms energy: -139.850594 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -348.144668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.144668 (E_RNA) where: Base-Base interactions energy: -230.630 where: short stacking energy: -91.284 Base-Backbone interact. energy: -0.470 local terms energy: -117.044456 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -258.354617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.354617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.354617 (E_RNA) where: Base-Base interactions energy: -157.541 where: short stacking energy: -71.431 Base-Backbone interact. energy: 0.556 local terms energy: -101.369632 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -249.944124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.944124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.944124 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.978 local terms energy: -111.020544 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -204.325571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.325571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.325571 (E_RNA) where: Base-Base interactions energy: -107.029 where: short stacking energy: -54.035 Base-Backbone interact. energy: 1.129 local terms energy: -98.425814 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -148.465331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.465331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.465331 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.181 local terms energy: -80.688759 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: 0.967 tors. eta vs tors. theta energy: -7.642 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -141.347229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.347229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.347229 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -36.851 Base-Backbone interact. energy: -0.461 local terms energy: -80.382167 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -3.478 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: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -141.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.583211 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -36.381 Base-Backbone interact. energy: 0.799 local terms energy: -77.030020 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -453.907758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.907758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.907758 (E_RNA) where: Base-Base interactions energy: -320.516 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.623 local terms energy: -132.768767 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -381.976615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.976615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.976615 (E_RNA) where: Base-Base interactions energy: -253.667 where: short stacking energy: -106.387 Base-Backbone interact. energy: -1.403 local terms energy: -127.100767 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -357.820897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.820897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.820897 (E_RNA) where: Base-Base interactions energy: -221.749 where: short stacking energy: -105.007 Base-Backbone interact. energy: 0.835 local terms energy: -136.906418 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -335.945447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.945447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.945447 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -95.324 Base-Backbone interact. energy: 3.635 local terms energy: -106.207622 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -20.007 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -266.240340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.240340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.240340 (E_RNA) where: Base-Base interactions energy: -156.976 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.594 local terms energy: -108.670370 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -22.884 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -241.703794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.703794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703794 (E_RNA) where: Base-Base interactions energy: -129.089 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.520 local terms energy: -113.401426 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -247.463270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.463270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.463270 (E_RNA) where: Base-Base interactions energy: -142.960 where: short stacking energy: -65.065 Base-Backbone interact. energy: -1.922 local terms energy: -102.581780 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -164.875450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.875450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.875450 (E_RNA) where: Base-Base interactions energy: -71.155 where: short stacking energy: -45.453 Base-Backbone interact. energy: -0.321 local terms energy: -93.399443 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -138.724774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.724774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.724774 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.051 local terms energy: -92.443047 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -21.789 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -121.350147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.350147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.350147 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.005 local terms energy: -84.287084 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -15.964 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: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -454.513482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.513482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.513482 (E_RNA) where: Base-Base interactions energy: -315.091 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.569 local terms energy: -138.853294 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -30.341 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -391.869539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869539 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -112.315 Base-Backbone interact. energy: 0.115 local terms energy: -139.288621 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -25.196 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: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -318.512085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.512085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.512085 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.652 local terms energy: -121.819304 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -340.311821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.311821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.311821 (E_RNA) where: Base-Base interactions energy: -216.407 where: short stacking energy: -89.291 Base-Backbone interact. energy: 0.991 local terms energy: -125.238315 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -17.089 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: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -276.297851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.297851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.297851 (E_RNA) where: Base-Base interactions energy: -156.248 where: short stacking energy: -81.877 Base-Backbone interact. energy: -0.496 local terms energy: -119.554645 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -19.215 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -263.808521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.808521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.808521 (E_RNA) where: Base-Base interactions energy: -154.774 where: short stacking energy: -67.043 Base-Backbone interact. energy: -1.589 local terms energy: -107.445812 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -272.927839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.927839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.927839 (E_RNA) where: Base-Base interactions energy: -175.714 where: short stacking energy: -78.990 Base-Backbone interact. energy: 0.365 local terms energy: -97.578737 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -170.530160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.530160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.530160 (E_RNA) where: Base-Base interactions energy: -92.415 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.308 local terms energy: -77.807507 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -142.089273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.089273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.089273 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -39.277 Base-Backbone interact. energy: -1.540 local terms energy: -82.213763 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -131.012020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.012020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.012020 (E_RNA) where: Base-Base interactions energy: -46.689 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.368 local terms energy: -84.070939 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: 4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -456.391780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.391780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.391780 (E_RNA) where: Base-Base interactions energy: -309.444 where: short stacking energy: -122.390 Base-Backbone interact. energy: -1.182 local terms energy: -145.765803 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -394.575173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.575173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.575173 (E_RNA) where: Base-Base interactions energy: -268.947 where: short stacking energy: -109.160 Base-Backbone interact. energy: -0.273 local terms energy: -125.355579 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -371.862205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.862205 (E_RNA) where: Base-Base interactions energy: -249.573 where: short stacking energy: -108.065 Base-Backbone interact. energy: 0.818 local terms energy: -123.107407 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -29.193 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -351.661602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.661602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.661602 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -93.675 Base-Backbone interact. energy: -1.043 local terms energy: -127.684978 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -25.927 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -273.089384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.089384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.089384 (E_RNA) where: Base-Base interactions energy: -158.440 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.476 local terms energy: -114.173416 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -269.026285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.026285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.026285 (E_RNA) where: Base-Base interactions energy: -155.623 where: short stacking energy: -76.984 Base-Backbone interact. energy: -1.081 local terms energy: -112.322116 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -257.731510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.731510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.731510 (E_RNA) where: Base-Base interactions energy: -153.046 where: short stacking energy: -80.496 Base-Backbone interact. energy: 1.211 local terms energy: -105.896859 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -151.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.850141 (E_RNA) where: Base-Base interactions energy: -56.250 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.271 local terms energy: -95.329824 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -13.318 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -134.190931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.190931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.190931 (E_RNA) where: Base-Base interactions energy: -56.137 where: short stacking energy: -34.959 Base-Backbone interact. energy: 1.718 local terms energy: -79.771521 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -129.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.553678 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -31.283 Base-Backbone interact. energy: 0.757 local terms energy: -79.818022 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -462.944650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.944650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.944650 (E_RNA) where: Base-Base interactions energy: -323.894 where: short stacking energy: -129.616 Base-Backbone interact. energy: -1.230 local terms energy: -137.820590 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -368.358873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.358873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.358873 (E_RNA) where: Base-Base interactions energy: -223.536 where: short stacking energy: -102.454 Base-Backbone interact. energy: 2.183 local terms energy: -147.006261 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -26.479 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -409.547700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.547700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.547700 (E_RNA) where: Base-Base interactions energy: -275.033 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.917 local terms energy: -133.597806 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -362.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.778749 (E_RNA) where: Base-Base interactions energy: -233.292 where: short stacking energy: -87.819 Base-Backbone interact. energy: -1.399 local terms energy: -128.087069 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -338.042464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.042464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.042464 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.259 local terms energy: -93.986947 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -3.096 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -233.167389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.167389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167389 (E_RNA) where: Base-Base interactions energy: -128.854 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.377 local terms energy: -103.936658 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -249.690007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.690007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.690007 (E_RNA) where: Base-Base interactions energy: -141.446 where: short stacking energy: -65.616 Base-Backbone interact. energy: -0.177 local terms energy: -108.066751 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -14.987 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -144.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.453834 (E_RNA) where: Base-Base interactions energy: -64.655 where: short stacking energy: -41.639 Base-Backbone interact. energy: 1.161 local terms energy: -81.058848 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -143.963525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.963525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.963525 (E_RNA) where: Base-Base interactions energy: -59.635 where: short stacking energy: -45.982 Base-Backbone interact. energy: -0.548 local terms energy: -83.780325 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -121.564972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.564972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.564972 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -24.557 Base-Backbone interact. energy: 1.685 local terms energy: -91.559288 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -469.225104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.225104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.225104 (E_RNA) where: Base-Base interactions energy: -323.548 where: short stacking energy: -129.083 Base-Backbone interact. energy: -1.027 local terms energy: -144.649964 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.102 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: 16 Temperature: 0.950000 Total energy: -396.617442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.617442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.617442 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.440 local terms energy: -140.620097 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -377.898505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.898505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.898505 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -117.259 Base-Backbone interact. energy: -0.944 local terms energy: -138.773953 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -390.932020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.932020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.932020 (E_RNA) where: Base-Base interactions energy: -274.109 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.409 local terms energy: -116.413946 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -403.110176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.110176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.110176 (E_RNA) where: Base-Base interactions energy: -277.236 where: short stacking energy: -100.674 Base-Backbone interact. energy: 1.249 local terms energy: -127.123245 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -235.713686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.713686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.713686 (E_RNA) where: Base-Base interactions energy: -145.277 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.501 local terms energy: -89.936003 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -7.461 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -333.591646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.591646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.591646 (E_RNA) where: Base-Base interactions energy: -216.751 where: short stacking energy: -93.024 Base-Backbone interact. energy: -1.837 local terms energy: -115.003643 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -144.882472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.882472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.882472 (E_RNA) where: Base-Base interactions energy: -51.928 where: short stacking energy: -43.493 Base-Backbone interact. energy: 2.853 local terms energy: -95.807011 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -4.325 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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -133.576612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576612 (E_RNA) where: Base-Base interactions energy: -47.498 where: short stacking energy: -30.359 Base-Backbone interact. energy: -1.091 local terms energy: -84.987631 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -126.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.460471 (E_RNA) where: Base-Base interactions energy: -45.109 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.406 local terms energy: -81.325014 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -471.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638846 (E_RNA) where: Base-Base interactions energy: -323.151 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.664 local terms energy: -147.824027 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -36.409 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -405.297495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.297495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.297495 (E_RNA) where: Base-Base interactions energy: -266.903 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.828 local terms energy: -137.566294 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.392 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -370.627464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627464 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.819 local terms energy: -133.324283 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -29.376 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -414.680614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.680614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.680614 (E_RNA) where: Base-Base interactions energy: -286.544 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.398 local terms energy: -127.738736 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -361.100959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100959 (E_RNA) where: Base-Base interactions energy: -246.468 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.812 local terms energy: -113.821289 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -16.480 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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -364.054694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.054694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.054694 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.168 local terms energy: -139.150458 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -190.787927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.787927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.787927 (E_RNA) where: Base-Base interactions energy: -89.585 where: short stacking energy: -54.215 Base-Backbone interact. energy: 0.443 local terms energy: -101.646270 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -146.942602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.942602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.942602 (E_RNA) where: Base-Base interactions energy: -72.567 where: short stacking energy: -43.592 Base-Backbone interact. energy: -0.543 local terms energy: -74.324935 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -159.691540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.691540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.691540 (E_RNA) where: Base-Base interactions energy: -60.805 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.353 local terms energy: -98.533960 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -129.319185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.319185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.319185 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -40.237 Base-Backbone interact. energy: -1.053 local terms energy: -80.341043 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: 3.883 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: 18 Temperature: 0.900000 Total energy: -461.589014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.589014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.589014 (E_RNA) where: Base-Base interactions energy: -325.268 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.690 local terms energy: -135.631140 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -28.071 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -387.169057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.169057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169057 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -114.564 Base-Backbone interact. energy: 0.242 local terms energy: -136.348166 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -32.751 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -462.588840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.588840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.588840 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.239 local terms energy: -143.123447 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -366.995224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.995224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.995224 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -113.825 Base-Backbone interact. energy: -0.534 local terms energy: -137.215371 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -372.270268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.270268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.270268 (E_RNA) where: Base-Base interactions energy: -234.181 where: short stacking energy: -100.394 Base-Backbone interact. energy: -0.931 local terms energy: -137.158833 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -27.605 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -378.414328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.414328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.414328 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.407 local terms energy: -129.692752 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -25.412 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -194.755308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.755308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.755308 (E_RNA) where: Base-Base interactions energy: -98.331 where: short stacking energy: -54.603 Base-Backbone interact. energy: 5.120 local terms energy: -101.544028 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -138.413964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.413964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.413964 (E_RNA) where: Base-Base interactions energy: -49.793 where: short stacking energy: -38.138 Base-Backbone interact. energy: -0.472 local terms energy: -88.149297 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -130.884229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.884229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.884229 (E_RNA) where: Base-Base interactions energy: -38.991 where: short stacking energy: -35.833 Base-Backbone interact. energy: 0.144 local terms energy: -92.037417 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -115.955451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.955451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.955451 (E_RNA) where: Base-Base interactions energy: -35.537 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.251 local terms energy: -80.643841 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: 10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -464.006879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.006879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.006879 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.602 local terms energy: -139.684460 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.711 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -492.268588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.268588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.268588 (E_RNA) where: Base-Base interactions energy: -354.301 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.201 local terms energy: -137.766985 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -390.610707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.610707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610707 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -109.920 Base-Backbone interact. energy: 0.801 local terms energy: -135.875233 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -429.435305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.435305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.435305 (E_RNA) where: Base-Base interactions energy: -292.437 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.479 local terms energy: -136.519125 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -26.825 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -340.305948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.305948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.305948 (E_RNA) where: Base-Base interactions energy: -226.601 where: short stacking energy: -98.962 Base-Backbone interact. energy: -0.537 local terms energy: -114.001061 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -373.691933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.691933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.691933 (E_RNA) where: Base-Base interactions energy: -252.705 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.919 local terms energy: -120.068510 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -24.592 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: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -161.444425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.444425 (E_RNA) where: Base-Base interactions energy: -63.861 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.348 local terms energy: -97.235866 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -150.639575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.639575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.639575 (E_RNA) where: Base-Base interactions energy: -67.883 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.458 local terms energy: -82.299133 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 4.941 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: 19 Temperature: 1.300000 Total energy: -144.635482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.635482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635482 (E_RNA) where: Base-Base interactions energy: -53.400 where: short stacking energy: -49.376 Base-Backbone interact. energy: -0.385 local terms energy: -91.054725 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -124.920271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.920271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.920271 (E_RNA) where: Base-Base interactions energy: -39.618 where: short stacking energy: -27.115 Base-Backbone interact. energy: -0.864 local terms energy: -84.438850 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: 8.434 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -508.953530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.953530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.953530 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -148.513 Base-Backbone interact. energy: 0.066 local terms energy: -149.745535 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -462.175321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.175321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.175321 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.188 local terms energy: -142.099792 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.067 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -441.643331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.643331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643331 (E_RNA) where: Base-Base interactions energy: -302.315 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.873 local terms energy: -138.456195 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -370.905917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.905917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.905917 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.597 local terms energy: -136.272365 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -30.118 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -413.937826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.937826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.937826 (E_RNA) where: Base-Base interactions energy: -279.993 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.408 local terms energy: -133.537476 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -330.188981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.188981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.188981 (E_RNA) where: Base-Base interactions energy: -207.894 where: short stacking energy: -95.752 Base-Backbone interact. energy: 1.875 local terms energy: -124.169928 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -179.461488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.461488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.461488 (E_RNA) where: Base-Base interactions energy: -104.990 where: short stacking energy: -40.589 Base-Backbone interact. energy: 0.400 local terms energy: -74.870921 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: 8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -134.904722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.904722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.904722 (E_RNA) where: Base-Base interactions energy: -49.487 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.061 local terms energy: -85.356495 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -127.797394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.797394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.797394 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.659 local terms energy: -82.254022 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -126.808029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.808029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.808029 (E_RNA) where: Base-Base interactions energy: -41.414 where: short stacking energy: -39.158 Base-Backbone interact. energy: -1.080 local terms energy: -85.111923 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -11.175 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: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -504.095573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.095573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.095573 (E_RNA) where: Base-Base interactions energy: -366.566 where: short stacking energy: -145.167 Base-Backbone interact. energy: 0.013 local terms energy: -138.180380 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -433.396628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.396628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.396628 (E_RNA) where: Base-Base interactions energy: -296.730 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.229 local terms energy: -136.437827 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.514 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -448.774398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.774398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.774398 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -129.409 Base-Backbone interact. energy: -1.195 local terms energy: -138.878894 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -421.216420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.216420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.216420 (E_RNA) where: Base-Base interactions energy: -289.643 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.420 local terms energy: -131.153489 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -343.910074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.910074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.910074 (E_RNA) where: Base-Base interactions energy: -224.585 where: short stacking energy: -97.479 Base-Backbone interact. energy: -0.228 local terms energy: -120.242819 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -13.410 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: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -337.565418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.565418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.565418 (E_RNA) where: Base-Base interactions energy: -208.747 where: short stacking energy: -93.513 Base-Backbone interact. energy: -2.163 local terms energy: -127.230363 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.070 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: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -152.204749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.204749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.204749 (E_RNA) where: Base-Base interactions energy: -72.960 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.489 local terms energy: -78.765548 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: 5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -155.376120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.376120 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -39.552 Base-Backbone interact. energy: -0.850 local terms energy: -87.312085 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -127.225931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.225931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.225931 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -38.865 Base-Backbone interact. energy: -0.770 local terms energy: -83.811063 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -2.977 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -138.142159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.142159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.142159 (E_RNA) where: Base-Base interactions energy: -67.373 where: short stacking energy: -25.971 Base-Backbone interact. energy: 0.960 local terms energy: -72.591669 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: 13.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -505.173963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173963 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.696 local terms energy: -150.241424 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -447.759858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.759858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.759858 (E_RNA) where: Base-Base interactions energy: -299.048 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.158 local terms energy: -148.553694 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -24.553 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: 22 Temperature: 1.000000 Total energy: -464.272019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.272019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272019 (E_RNA) where: Base-Base interactions energy: -326.423 where: short stacking energy: -132.992 Base-Backbone interact. energy: 0.223 local terms energy: -138.072264 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -415.176912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.176912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.176912 (E_RNA) where: Base-Base interactions energy: -280.675 where: short stacking energy: -113.527 Base-Backbone interact. energy: 0.255 local terms energy: -134.757020 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -24.531 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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -324.596054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.596054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.596054 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.821 local terms energy: -122.984069 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -24.982 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -314.705401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.705401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.705401 (E_RNA) where: Base-Base interactions energy: -198.795 where: short stacking energy: -81.123 Base-Backbone interact. energy: -1.034 local terms energy: -114.876542 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -13.483 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -158.006309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.006309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.006309 (E_RNA) where: Base-Base interactions energy: -60.941 where: short stacking energy: -39.202 Base-Backbone interact. energy: 1.549 local terms energy: -98.828383 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -184.263829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.263829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.263829 (E_RNA) where: Base-Base interactions energy: -85.543 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.479 local terms energy: -98.242471 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -140.903447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.903447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.903447 (E_RNA) where: Base-Base interactions energy: -53.784 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.740 local terms energy: -86.379288 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: 4.703 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -133.750437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.750437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.750437 (E_RNA) where: Base-Base interactions energy: -59.967 where: short stacking energy: -43.187 Base-Backbone interact. energy: 0.340 local terms energy: -74.123515 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -504.467298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.467298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.467298 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.165 local terms energy: -152.842304 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -450.903453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.903453 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.921 local terms energy: -146.868822 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -37.549 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -477.541502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541502 (E_RNA) where: Base-Base interactions energy: -335.496 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.726 local terms energy: -141.318936 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -431.066725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.066725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.066725 (E_RNA) where: Base-Base interactions energy: -298.774 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.690 local terms energy: -131.603159 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -315.932520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.932520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.932520 (E_RNA) where: Base-Base interactions energy: -190.165 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.672 local terms energy: -125.095752 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -288.160024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.160024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.160024 (E_RNA) where: Base-Base interactions energy: -166.306 where: short stacking energy: -80.632 Base-Backbone interact. energy: -0.421 local terms energy: -121.433804 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -205.306476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.306476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.306476 (E_RNA) where: Base-Base interactions energy: -111.108 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.346 local terms energy: -93.852276 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -11.851 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -180.851468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.851468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.851468 (E_RNA) where: Base-Base interactions energy: -94.086 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.969 local terms energy: -85.796831 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -11.733 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: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -136.659337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.659337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.659337 (E_RNA) where: Base-Base interactions energy: -46.415 where: short stacking energy: -33.386 Base-Backbone interact. energy: -0.322 local terms energy: -90.216062 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.780 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: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -128.171441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.171441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.171441 (E_RNA) where: Base-Base interactions energy: -51.557 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.184 local terms energy: -77.238312 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -497.819493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.819493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819493 (E_RNA) where: Base-Base interactions energy: -345.438 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.285 local terms energy: -153.218836 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -419.999207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.999207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.999207 (E_RNA) where: Base-Base interactions energy: -279.186 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.258 local terms energy: -140.555680 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -478.285168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.285168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285168 (E_RNA) where: Base-Base interactions energy: -335.131 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.881 local terms energy: -142.272852 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -36.876 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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -406.535398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.535398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.535398 (E_RNA) where: Base-Base interactions energy: -281.517 where: short stacking energy: -109.904 Base-Backbone interact. energy: 0.298 local terms energy: -125.316200 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -294.981903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.981903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.981903 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -88.143 Base-Backbone interact. energy: -0.213 local terms energy: -116.510747 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -282.533558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.533558 (E_RNA) where: Base-Base interactions energy: -157.450 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.692 local terms energy: -124.391693 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -204.891435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.891435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.891435 (E_RNA) where: Base-Base interactions energy: -100.617 where: short stacking energy: -56.105 Base-Backbone interact. energy: 0.961 local terms energy: -105.235497 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -253.023144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.023144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023144 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.317 local terms energy: -85.959748 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -138.091363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.091363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.091363 (E_RNA) where: Base-Base interactions energy: -43.606 where: short stacking energy: -40.940 Base-Backbone interact. energy: -1.780 local terms energy: -92.705338 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -121.869488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.869488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.869488 (E_RNA) where: Base-Base interactions energy: -40.953 where: short stacking energy: -23.377 Base-Backbone interact. energy: -1.173 local terms energy: -79.743174 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: 4.205 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: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -503.346639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.346639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.346639 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.363 local terms energy: -150.036929 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -489.409257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.409257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409257 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -132.185 Base-Backbone interact. energy: -0.065 local terms energy: -152.846087 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.436 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -408.403448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.403448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.403448 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -122.105 Base-Backbone interact. energy: 0.568 local terms energy: -140.994178 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -404.948656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.948656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.948656 (E_RNA) where: Base-Base interactions energy: -271.761 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.429 local terms energy: -132.758420 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -31.238 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -297.107069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.107069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.107069 (E_RNA) where: Base-Base interactions energy: -178.137 where: short stacking energy: -73.435 Base-Backbone interact. energy: 1.007 local terms energy: -119.977201 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -278.313328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.313328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.313328 (E_RNA) where: Base-Base interactions energy: -161.240 where: short stacking energy: -66.197 Base-Backbone interact. energy: -0.643 local terms energy: -116.429713 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -11.871 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -213.545162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.545162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.545162 (E_RNA) where: Base-Base interactions energy: -108.688 where: short stacking energy: -65.093 Base-Backbone interact. energy: -1.576 local terms energy: -103.280446 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -239.717597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.717597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717597 (E_RNA) where: Base-Base interactions energy: -138.268 where: short stacking energy: -62.249 Base-Backbone interact. energy: -0.246 local terms energy: -101.203715 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -126.847951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.847951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.847951 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.661 local terms energy: -80.694274 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: 4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -115.887382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.887382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.887382 (E_RNA) where: Base-Base interactions energy: -36.015 where: short stacking energy: -20.593 Base-Backbone interact. energy: -0.784 local terms energy: -79.088430 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -500.149273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.149273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149273 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -137.588 Base-Backbone interact. energy: -0.295 local terms energy: -145.587187 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -476.575232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.575232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575232 (E_RNA) where: Base-Base interactions energy: -328.860 where: short stacking energy: -131.830 Base-Backbone interact. energy: -0.970 local terms energy: -146.745287 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -398.476224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.476224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.476224 (E_RNA) where: Base-Base interactions energy: -270.370 where: short stacking energy: -118.414 Base-Backbone interact. energy: 0.398 local terms energy: -128.819054 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -426.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.329603 (E_RNA) where: Base-Base interactions energy: -286.815 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.515 local terms energy: -138.999056 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -34.949 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -321.139024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.139024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.139024 (E_RNA) where: Base-Base interactions energy: -202.979 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.217 local terms energy: -118.357618 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -291.791691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.791691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.791691 (E_RNA) where: Base-Base interactions energy: -165.397 where: short stacking energy: -81.256 Base-Backbone interact. energy: -1.140 local terms energy: -125.254135 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -277.370300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.370300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.370300 (E_RNA) where: Base-Base interactions energy: -165.347 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.476 local terms energy: -112.483224 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -191.177302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.177302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.177302 (E_RNA) where: Base-Base interactions energy: -95.022 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.242 local terms energy: -95.913645 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -14.623 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: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -122.681732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.681732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.681732 (E_RNA) where: Base-Base interactions energy: -51.229 where: short stacking energy: -30.111 Base-Backbone interact. energy: 0.338 local terms energy: -71.937965 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: 4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -123.856580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.856580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.856580 (E_RNA) where: Base-Base interactions energy: -56.315 where: short stacking energy: -40.121 Base-Backbone interact. energy: -0.365 local terms energy: -67.352380 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: 5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -507.682465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.682465 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.398 local terms energy: -148.170958 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -486.278956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.278956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.278956 (E_RNA) where: Base-Base interactions energy: -331.407 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.686 local terms energy: -154.185825 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -409.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.516379 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -106.526 Base-Backbone interact. energy: -0.515 local terms energy: -133.160386 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -431.788362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.788362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.788362 (E_RNA) where: Base-Base interactions energy: -300.994 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.519 local terms energy: -130.275622 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -300.665247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.665247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.665247 (E_RNA) where: Base-Base interactions energy: -174.463 where: short stacking energy: -88.445 Base-Backbone interact. energy: 0.013 local terms energy: -126.215307 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -309.084104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.084104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.084104 (E_RNA) where: Base-Base interactions energy: -196.110 where: short stacking energy: -76.821 Base-Backbone interact. energy: 0.102 local terms energy: -115.151475 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -273.594434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.594434 (E_RNA) where: Base-Base interactions energy: -157.622 where: short stacking energy: -75.312 Base-Backbone interact. energy: -1.452 local terms energy: -114.519744 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -203.004042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.004042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.004042 (E_RNA) where: Base-Base interactions energy: -95.283 where: short stacking energy: -46.174 Base-Backbone interact. energy: 0.540 local terms energy: -108.426121 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -128.681545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.681545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.681545 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -30.865 Base-Backbone interact. energy: -1.299 local terms energy: -82.616117 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: 6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -124.601205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.601205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.601205 (E_RNA) where: Base-Base interactions energy: -53.704 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.737 local terms energy: -70.160972 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: 6.184 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -505.013454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.013454 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.403 local terms energy: -152.228731 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -503.216891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.216891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.216891 (E_RNA) where: Base-Base interactions energy: -343.739 where: short stacking energy: -138.206 Base-Backbone interact. energy: -1.291 local terms energy: -158.186850 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -40.138 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -434.185757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185757 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -117.441 Base-Backbone interact. energy: -1.327 local terms energy: -139.692329 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -33.364 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -409.375474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.375474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.375474 (E_RNA) where: Base-Base interactions energy: -264.974 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.421 local terms energy: -143.981225 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -351.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.999095 (E_RNA) where: Base-Base interactions energy: -231.672 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.559 local terms energy: -120.198256 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -308.168018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.168018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.168018 (E_RNA) where: Base-Base interactions energy: -200.415 where: short stacking energy: -87.158 Base-Backbone interact. energy: 0.515 local terms energy: -108.267728 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -267.560309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.560309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.560309 (E_RNA) where: Base-Base interactions energy: -166.778 where: short stacking energy: -60.612 Base-Backbone interact. energy: 2.733 local terms energy: -103.941726 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -276.618360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.618360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.618360 (E_RNA) where: Base-Base interactions energy: -172.428 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.932 local terms energy: -105.242806 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -154.706736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.706736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.706736 (E_RNA) where: Base-Base interactions energy: -67.699 where: short stacking energy: -36.688 Base-Backbone interact. energy: -0.344 local terms energy: -86.663701 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -2.784 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -128.940071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.940071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.940071 (E_RNA) where: Base-Base interactions energy: -55.791 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.758 local terms energy: -72.391009 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: 11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -500.634275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.634275 (E_RNA) where: Base-Base interactions energy: -354.131 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.462 local terms energy: -146.129208 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -501.521307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521307 (E_RNA) where: Base-Base interactions energy: -357.693 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.252 local terms energy: -143.575935 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -38.023 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: 29 Temperature: 1.000000 Total energy: -454.342320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.342320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.342320 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.523 local terms energy: -143.090198 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -34.631 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -391.357991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.357991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.357991 (E_RNA) where: Base-Base interactions energy: -256.133 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.104 local terms energy: -135.683165 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -364.108295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.108295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.108295 (E_RNA) where: Base-Base interactions energy: -240.510 where: short stacking energy: -108.146 Base-Backbone interact. energy: -1.009 local terms energy: -122.589318 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -30.056 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: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -295.121620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.121620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.121620 (E_RNA) where: Base-Base interactions energy: -174.341 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.235 local terms energy: -121.002905 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -303.059551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.059551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.059551 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -76.025 Base-Backbone interact. energy: 0.085 local terms energy: -103.444137 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -277.933871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.933871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.933871 (E_RNA) where: Base-Base interactions energy: -170.722 where: short stacking energy: -68.811 Base-Backbone interact. energy: -1.048 local terms energy: -106.246466 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -137.945116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.945116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.945116 (E_RNA) where: Base-Base interactions energy: -38.013 where: short stacking energy: -36.334 Base-Backbone interact. energy: -0.438 local terms energy: -99.494008 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -128.242533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.242533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.242533 (E_RNA) where: Base-Base interactions energy: -56.057 where: short stacking energy: -28.424 Base-Backbone interact. energy: 1.033 local terms energy: -73.219065 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: 8.486 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -507.130647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130647 (E_RNA) where: Base-Base interactions energy: -362.730 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.929 local terms energy: -143.471529 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -488.641566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.641566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.641566 (E_RNA) where: Base-Base interactions energy: -344.997 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.121 local terms energy: -143.523699 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -23.469 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -456.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.837103 (E_RNA) where: Base-Base interactions energy: -322.448 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.802 local terms energy: -133.587468 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -33.430 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -401.344589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.344589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.344589 (E_RNA) where: Base-Base interactions energy: -270.434 where: short stacking energy: -96.849 Base-Backbone interact. energy: -0.301 local terms energy: -130.609655 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -30.756 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -298.830691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.830691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830691 (E_RNA) where: Base-Base interactions energy: -194.157 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.388 local terms energy: -104.285114 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -14.844 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -340.975966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.975966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.975966 (E_RNA) where: Base-Base interactions energy: -227.791 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.359 local terms energy: -112.826603 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -27.047 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -300.402179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.402179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402179 (E_RNA) where: Base-Base interactions energy: -181.444 where: short stacking energy: -86.388 Base-Backbone interact. energy: -0.619 local terms energy: -119.100094 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -271.298805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.298805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.298805 (E_RNA) where: Base-Base interactions energy: -179.606 where: short stacking energy: -82.069 Base-Backbone interact. energy: 0.575 local terms energy: -93.268575 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -123.218927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.218927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.218927 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -40.384 Base-Backbone interact. energy: 2.154 local terms energy: -80.244480 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -129.047734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.047734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.047734 (E_RNA) where: Base-Base interactions energy: -57.024 where: short stacking energy: -38.450 Base-Backbone interact. energy: 0.951 local terms energy: -73.683579 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -524.249007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.249007 (E_RNA) where: Base-Base interactions energy: -366.793 where: short stacking energy: -147.283 Base-Backbone interact. energy: -1.001 local terms energy: -156.455141 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -38.068 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -489.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.253077 (E_RNA) where: Base-Base interactions energy: -340.763 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.079 local terms energy: -148.411150 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -435.153511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.153511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.153511 (E_RNA) where: Base-Base interactions energy: -301.438 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.770 local terms energy: -132.945573 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -27.407 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -418.773931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.773931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.773931 (E_RNA) where: Base-Base interactions energy: -290.546 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.303 local terms energy: -128.157464 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -343.198354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.198354 (E_RNA) where: Base-Base interactions energy: -219.560 where: short stacking energy: -96.102 Base-Backbone interact. energy: 1.674 local terms energy: -125.312355 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -324.823759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.823759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.823759 (E_RNA) where: Base-Base interactions energy: -203.796 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.024 local terms energy: -121.026279 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.891 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: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -295.699674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.699674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.699674 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -74.472 Base-Backbone interact. energy: 0.790 local terms energy: -116.309668 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -274.143916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.143916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.143916 (E_RNA) where: Base-Base interactions energy: -172.172 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.869 local terms energy: -101.102651 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -19.031 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -156.219347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.219347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.219347 (E_RNA) where: Base-Base interactions energy: -67.212 where: short stacking energy: -51.796 Base-Backbone interact. energy: 1.769 local terms energy: -90.775578 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -125.565070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.565070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.565070 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.710 local terms energy: -89.923232 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -515.073791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073791 (E_RNA) where: Base-Base interactions energy: -359.946 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.843 local terms energy: -154.285512 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -479.956820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.956820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.956820 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.184 local terms energy: -146.930975 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.726 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -476.393770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.393770 (E_RNA) where: Base-Base interactions energy: -329.068 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.779 local terms energy: -146.546651 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.545 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -430.140306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.140306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.140306 (E_RNA) where: Base-Base interactions energy: -294.878 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.401 local terms energy: -134.861121 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -367.575534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.575534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.575534 (E_RNA) where: Base-Base interactions energy: -230.117 where: short stacking energy: -98.271 Base-Backbone interact. energy: -1.159 local terms energy: -136.300070 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.796 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -301.449354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.449354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449354 (E_RNA) where: Base-Base interactions energy: -196.473 where: short stacking energy: -78.017 Base-Backbone interact. energy: 0.325 local terms energy: -105.300997 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -18.482 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -279.191836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.191836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.191836 (E_RNA) where: Base-Base interactions energy: -163.257 where: short stacking energy: -82.135 Base-Backbone interact. energy: 1.368 local terms energy: -117.330362 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -276.328543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.328543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.328543 (E_RNA) where: Base-Base interactions energy: -162.555 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.288 local terms energy: -113.485291 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -131.194415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.194415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.194415 (E_RNA) where: Base-Base interactions energy: -40.945 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.231 local terms energy: -90.018483 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -124.380295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.380295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.380295 (E_RNA) where: Base-Base interactions energy: -41.364 where: short stacking energy: -33.796 Base-Backbone interact. energy: -0.279 local terms energy: -82.737137 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -530.520705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.520705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520705 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.544 local terms energy: -162.171150 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -487.401482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.401482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.401482 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.101 local terms energy: -149.914251 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -34.419 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -474.153554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.153554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.153554 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -135.288 Base-Backbone interact. energy: -1.098 local terms energy: -138.622789 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -36.063 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -454.921698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.921698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.921698 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.552 local terms energy: -137.319956 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -356.224257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.224257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.224257 (E_RNA) where: Base-Base interactions energy: -237.974 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.064 local terms energy: -118.186893 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -295.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.444883 (E_RNA) where: Base-Base interactions energy: -184.375 where: short stacking energy: -96.696 Base-Backbone interact. energy: 0.218 local terms energy: -111.287878 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -291.013069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.013069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.013069 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -75.524 Base-Backbone interact. energy: 2.052 local terms energy: -100.593530 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -268.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.623895 (E_RNA) where: Base-Base interactions energy: -175.479 where: short stacking energy: -77.848 Base-Backbone interact. energy: 3.101 local terms energy: -96.281458 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -135.632324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.632324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.632324 (E_RNA) where: Base-Base interactions energy: -47.643 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.534 local terms energy: -87.455498 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -133.743442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.743442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.743442 (E_RNA) where: Base-Base interactions energy: -47.454 where: short stacking energy: -47.189 Base-Backbone interact. energy: -0.494 local terms energy: -86.356691 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -529.001998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.001998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001998 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.741 local terms energy: -151.044476 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -488.522028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.522028 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.324 local terms energy: -143.711226 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -453.831781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.831781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.831781 (E_RNA) where: Base-Base interactions energy: -322.974 where: short stacking energy: -130.751 Base-Backbone interact. energy: 0.871 local terms energy: -131.728714 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.678 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -466.867889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.867889 (E_RNA) where: Base-Base interactions energy: -320.835 where: short stacking energy: -117.813 Base-Backbone interact. energy: -1.140 local terms energy: -144.893390 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -39.205 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -354.776913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.776913 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -106.255 Base-Backbone interact. energy: 0.606 local terms energy: -129.766742 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -291.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.204209 (E_RNA) where: Base-Base interactions energy: -172.119 where: short stacking energy: -80.247 Base-Backbone interact. energy: -0.022 local terms energy: -119.063106 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -260.112380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.112380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.112380 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.903 local terms energy: -94.975774 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -12.598 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -290.534230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.534230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.534230 (E_RNA) where: Base-Base interactions energy: -179.305 where: short stacking energy: -82.401 Base-Backbone interact. energy: 3.333 local terms energy: -114.561863 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -134.740696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.740696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.740696 (E_RNA) where: Base-Base interactions energy: -52.675 where: short stacking energy: -24.889 Base-Backbone interact. energy: -1.318 local terms energy: -80.748302 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.833 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -125.862777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.862777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.862777 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -22.955 Base-Backbone interact. energy: 0.701 local terms energy: -74.085172 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: 7.793 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -534.290471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.290471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.290471 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.435 local terms energy: -162.988225 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.970 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -488.545601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.545601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.545601 (E_RNA) where: Base-Base interactions energy: -339.225 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.436 local terms energy: -148.884377 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.660 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -473.550277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.550277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.550277 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -130.883 Base-Backbone interact. energy: 1.662 local terms energy: -145.410489 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -469.918446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.918446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.918446 (E_RNA) where: Base-Base interactions energy: -334.076 where: short stacking energy: -135.437 Base-Backbone interact. energy: -1.053 local terms energy: -134.789524 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.429 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: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -365.206934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.206934 (E_RNA) where: Base-Base interactions energy: -239.506 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.718 local terms energy: -124.982539 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -283.641671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.641671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.641671 (E_RNA) where: Base-Base interactions energy: -164.728 where: short stacking energy: -83.524 Base-Backbone interact. energy: 0.743 local terms energy: -119.657446 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -307.808573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.808573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.808573 (E_RNA) where: Base-Base interactions energy: -187.143 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.266 local terms energy: -120.400301 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -24.598 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -284.744593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.744593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.744593 (E_RNA) where: Base-Base interactions energy: -176.975 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.690 local terms energy: -107.080022 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -20.327 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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -139.365521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.365521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.365521 (E_RNA) where: Base-Base interactions energy: -42.333 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.667 local terms energy: -96.365820 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -2.546 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -135.147428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.147428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.147428 (E_RNA) where: Base-Base interactions energy: -54.292 where: short stacking energy: -37.709 Base-Backbone interact. energy: -2.226 local terms energy: -79.217770 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -513.103329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.103329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.103329 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.453 local terms energy: -146.864743 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -498.977863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977863 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.417 local terms energy: -138.944763 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -35.686 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -474.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399745 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -119.694 Base-Backbone interact. energy: -1.184 local terms energy: -134.615562 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -467.022098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.022098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022098 (E_RNA) where: Base-Base interactions energy: -322.123 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.327 local terms energy: -144.571664 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -34.194 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: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -352.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.986354 (E_RNA) where: Base-Base interactions energy: -226.677 where: short stacking energy: -94.120 Base-Backbone interact. energy: 0.349 local terms energy: -127.026020 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -306.981030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.981030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.981030 (E_RNA) where: Base-Base interactions energy: -193.373 where: short stacking energy: -76.620 Base-Backbone interact. energy: -1.668 local terms energy: -111.940779 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -281.589685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.589685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.589685 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.781 local terms energy: -109.660729 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -298.706163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.706163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.706163 (E_RNA) where: Base-Base interactions energy: -184.217 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.051 local terms energy: -114.437707 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -18.299 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -135.304463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.304463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.304463 (E_RNA) where: Base-Base interactions energy: -59.987 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.370 local terms energy: -74.947146 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -131.900510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.900510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.900510 (E_RNA) where: Base-Base interactions energy: -43.660 where: short stacking energy: -31.783 Base-Backbone interact. energy: 0.141 local terms energy: -89.520982 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -9.695 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: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -527.245547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.245547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245547 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.337 local terms energy: -160.022651 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -43.008 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -487.271300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.271300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.271300 (E_RNA) where: Base-Base interactions energy: -341.039 where: short stacking energy: -138.253 Base-Backbone interact. energy: -1.051 local terms energy: -145.180614 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -42.490 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -485.756132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.756132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.756132 (E_RNA) where: Base-Base interactions energy: -340.986 where: short stacking energy: -131.681 Base-Backbone interact. energy: -0.326 local terms energy: -144.444046 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -463.514875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.514875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514875 (E_RNA) where: Base-Base interactions energy: -335.245 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.379 local terms energy: -127.891356 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -16.563 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -351.466902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.466902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.466902 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.251 local terms energy: -119.040218 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -313.800881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.800881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.800881 (E_RNA) where: Base-Base interactions energy: -193.479 where: short stacking energy: -89.296 Base-Backbone interact. energy: -0.140 local terms energy: -120.182153 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -281.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.186715 (E_RNA) where: Base-Base interactions energy: -161.327 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.177 local terms energy: -119.683006 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -278.218059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.218059 (E_RNA) where: Base-Base interactions energy: -173.938 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.377 local terms energy: -103.902506 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -14.610 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -178.943601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.943601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.943601 (E_RNA) where: Base-Base interactions energy: -94.007 where: short stacking energy: -44.037 Base-Backbone interact. energy: 0.079 local terms energy: -85.015811 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -125.813989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.813989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.813989 (E_RNA) where: Base-Base interactions energy: -40.785 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.045 local terms energy: -85.405790 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -524.754154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.754154 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.276 local terms energy: -147.235075 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -496.611490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.611490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.611490 (E_RNA) where: Base-Base interactions energy: -348.386 where: short stacking energy: -129.754 Base-Backbone interact. energy: -1.817 local terms energy: -146.408968 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -481.284976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.284976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.284976 (E_RNA) where: Base-Base interactions energy: -335.910 where: short stacking energy: -136.637 Base-Backbone interact. energy: 2.570 local terms energy: -147.945269 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -472.442427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.442427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.442427 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -125.707 Base-Backbone interact. energy: -0.192 local terms energy: -134.813432 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -362.404712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.404712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.404712 (E_RNA) where: Base-Base interactions energy: -251.911 where: short stacking energy: -109.872 Base-Backbone interact. energy: -0.400 local terms energy: -110.094024 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -322.161395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.161395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.161395 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -94.839 Base-Backbone interact. energy: -0.043 local terms energy: -115.570101 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -284.519116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.519116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.519116 (E_RNA) where: Base-Base interactions energy: -174.344 where: short stacking energy: -61.948 Base-Backbone interact. energy: -0.728 local terms energy: -109.447304 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -287.429075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.429075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429075 (E_RNA) where: Base-Base interactions energy: -168.056 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.417 local terms energy: -118.956006 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -27.277 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: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -126.538125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.538125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.538125 (E_RNA) where: Base-Base interactions energy: -40.191 where: short stacking energy: -40.772 Base-Backbone interact. energy: -0.409 local terms energy: -86.273572 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -131.150893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.150893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.150893 (E_RNA) where: Base-Base interactions energy: -42.579 where: short stacking energy: -37.293 Base-Backbone interact. energy: -0.696 local terms energy: -87.876136 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -531.578348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.578348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578348 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.816 local terms energy: -164.684629 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -465.575983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.575983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.575983 (E_RNA) where: Base-Base interactions energy: -321.041 where: short stacking energy: -135.114 Base-Backbone interact. energy: 1.946 local terms energy: -146.480546 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -485.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292956 (E_RNA) where: Base-Base interactions energy: -332.769 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.233 local terms energy: -152.291330 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.972 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -462.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338088 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -125.325 Base-Backbone interact. energy: -0.338 local terms energy: -133.402701 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -29.055 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -366.481848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.481848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.481848 (E_RNA) where: Base-Base interactions energy: -228.868 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.087 local terms energy: -138.373784 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -335.834310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.834310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.834310 (E_RNA) where: Base-Base interactions energy: -214.382 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.369 local terms energy: -121.082826 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -22.993 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: 39 Temperature: 1.200000 Total energy: -312.876364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.876364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.876364 (E_RNA) where: Base-Base interactions energy: -182.457 where: short stacking energy: -96.720 Base-Backbone interact. energy: 0.283 local terms energy: -130.701719 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -261.716759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.716759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.716759 (E_RNA) where: Base-Base interactions energy: -159.411 where: short stacking energy: -73.129 Base-Backbone interact. energy: -1.062 local terms energy: -101.243551 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -152.192482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.192482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.192482 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.879 local terms energy: -85.221693 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -12.463 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: 39 Temperature: 1.350000 Total energy: -131.339487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.339487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.339487 (E_RNA) where: Base-Base interactions energy: -48.305 where: short stacking energy: -22.773 Base-Backbone interact. energy: -1.334 local terms energy: -81.701014 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: 4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -545.369694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.369694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369694 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.674 local terms energy: -157.837248 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -460.345198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.345198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.345198 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.144 local terms energy: -147.586451 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -482.024670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.024670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.024670 (E_RNA) where: Base-Base interactions energy: -336.486 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.847 local terms energy: -144.692501 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -468.482077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.482077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482077 (E_RNA) where: Base-Base interactions energy: -331.600 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.197 local terms energy: -136.684682 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -358.322830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.322830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.322830 (E_RNA) where: Base-Base interactions energy: -231.900 where: short stacking energy: -93.195 Base-Backbone interact. energy: 3.026 local terms energy: -129.448900 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -33.986 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -376.723175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.723175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.723175 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.032 local terms energy: -129.640646 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -299.163970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.163970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.163970 (E_RNA) where: Base-Base interactions energy: -182.445 where: short stacking energy: -81.396 Base-Backbone interact. energy: -0.432 local terms energy: -116.700498 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -268.557123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.557123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.557123 (E_RNA) where: Base-Base interactions energy: -164.741 where: short stacking energy: -66.262 Base-Backbone interact. energy: -0.357 local terms energy: -103.459634 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -130.680369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.680369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.680369 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -37.980 Base-Backbone interact. energy: -0.689 local terms energy: -87.225892 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -136.196724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.196724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.196724 (E_RNA) where: Base-Base interactions energy: -49.871 where: short stacking energy: -31.756 Base-Backbone interact. energy: -0.507 local terms energy: -85.819045 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -2.178 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: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -540.908391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.908391 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.371 local terms energy: -163.610004 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -475.861888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.861888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.861888 (E_RNA) where: Base-Base interactions energy: -326.402 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.548 local terms energy: -148.912368 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -40.344 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -482.120034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.120034 (E_RNA) where: Base-Base interactions energy: -339.332 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.291 local terms energy: -142.496487 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -481.880531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.880531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.880531 (E_RNA) where: Base-Base interactions energy: -341.096 where: short stacking energy: -123.464 Base-Backbone interact. energy: -1.058 local terms energy: -139.726341 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.913 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -359.683549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.683549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.683549 (E_RNA) where: Base-Base interactions energy: -231.293 where: short stacking energy: -96.235 Base-Backbone interact. energy: -0.870 local terms energy: -127.519769 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -26.922 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -328.223570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.223570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.223570 (E_RNA) where: Base-Base interactions energy: -209.016 where: short stacking energy: -75.102 Base-Backbone interact. energy: -1.060 local terms energy: -118.148016 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -20.663 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -277.033191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.033191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033191 (E_RNA) where: Base-Base interactions energy: -177.486 where: short stacking energy: -65.829 Base-Backbone interact. energy: 0.519 local terms energy: -100.456620 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -249.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.487393 (E_RNA) where: Base-Base interactions energy: -141.188 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.604 local terms energy: -107.696222 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -10.095 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -135.451986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.451986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.451986 (E_RNA) where: Base-Base interactions energy: -48.514 where: short stacking energy: -38.845 Base-Backbone interact. energy: 1.166 local terms energy: -88.103613 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -16.462 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -134.183089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.183089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.183089 (E_RNA) where: Base-Base interactions energy: -46.168 where: short stacking energy: -36.401 Base-Backbone interact. energy: -0.260 local terms energy: -88.472550 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -539.460943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460943 (E_RNA) where: Base-Base interactions energy: -381.898 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.252 local terms energy: -157.310833 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -479.988511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.988511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.988511 (E_RNA) where: Base-Base interactions energy: -339.032 where: short stacking energy: -133.722 Base-Backbone interact. energy: -0.466 local terms energy: -140.490187 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -473.882038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.882038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.882038 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -127.255 Base-Backbone interact. energy: -0.460 local terms energy: -139.826573 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -475.098775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.098775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098775 (E_RNA) where: Base-Base interactions energy: -331.655 where: short stacking energy: -133.503 Base-Backbone interact. energy: 0.308 local terms energy: -143.751856 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -384.792923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.792923 (E_RNA) where: Base-Base interactions energy: -264.467 where: short stacking energy: -107.717 Base-Backbone interact. energy: 0.324 local terms energy: -120.650429 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -351.431406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.431406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431406 (E_RNA) where: Base-Base interactions energy: -230.873 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.320 local terms energy: -120.238981 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -299.255422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.255422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.255422 (E_RNA) where: Base-Base interactions energy: -176.497 where: short stacking energy: -89.899 Base-Backbone interact. energy: -0.732 local terms energy: -123.843778 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -268.372413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.372413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.372413 (E_RNA) where: Base-Base interactions energy: -169.848 where: short stacking energy: -59.969 Base-Backbone interact. energy: -0.321 local terms energy: -98.204105 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -15.208 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -123.306454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.306454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.306454 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -37.633 Base-Backbone interact. energy: 0.783 local terms energy: -86.456789 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -124.033541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.033541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.033541 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -36.815 Base-Backbone interact. energy: -0.110 local terms energy: -83.764860 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -543.635978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635978 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.527 local terms energy: -161.256409 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -499.486575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.486575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486575 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.096 local terms energy: -137.408029 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -479.731655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.731655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.731655 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.654 local terms energy: -149.576285 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -41.330 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -459.457113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.457113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.457113 (E_RNA) where: Base-Base interactions energy: -318.686 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.605 local terms energy: -140.166506 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -396.191693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.191693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.191693 (E_RNA) where: Base-Base interactions energy: -261.935 where: short stacking energy: -106.829 Base-Backbone interact. energy: 0.295 local terms energy: -134.551526 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.314 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: 43 Temperature: 1.150000 Total energy: -358.350802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.350802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.350802 (E_RNA) where: Base-Base interactions energy: -235.115 where: short stacking energy: -99.484 Base-Backbone interact. energy: -0.249 local terms energy: -122.986262 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -265.310032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.310032 (E_RNA) where: Base-Base interactions energy: -165.539 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.534 local terms energy: -99.867442 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -234.183107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.183107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.183107 (E_RNA) where: Base-Base interactions energy: -133.386 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.229 local terms energy: -100.592744 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -134.142976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.142976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.142976 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.972 local terms energy: -80.271838 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -131.916706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.916706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.916706 (E_RNA) where: Base-Base interactions energy: -44.299 where: short stacking energy: -44.653 Base-Backbone interact. energy: -0.115 local terms energy: -89.439032 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: 3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -540.435453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435453 (E_RNA) where: Base-Base interactions energy: -388.664 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.618 local terms energy: -151.152811 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -513.159479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.159479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159479 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.198 local terms energy: -152.207244 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -39.462 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: 44 Temperature: 1.000000 Total energy: -484.345139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.345139 (E_RNA) where: Base-Base interactions energy: -335.135 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.445 local terms energy: -148.765409 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -40.063 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: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -487.004640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.004640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.004640 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.397 local terms energy: -144.025145 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -413.751599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.751599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.751599 (E_RNA) where: Base-Base interactions energy: -295.848 where: short stacking energy: -121.566 Base-Backbone interact. energy: 4.174 local terms energy: -122.078005 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -33.392 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -331.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.009861 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -107.302 Base-Backbone interact. energy: 0.351 local terms energy: -117.623302 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -229.857240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.857240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.857240 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -73.228 Base-Backbone interact. energy: -0.221 local terms energy: -105.544236 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -17.230 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: 44 Temperature: 1.250000 Total energy: -248.867739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.867739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.867739 (E_RNA) where: Base-Base interactions energy: -157.309 where: short stacking energy: -64.214 Base-Backbone interact. energy: 0.769 local terms energy: -92.926898 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -129.405364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.405364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.405364 (E_RNA) where: Base-Base interactions energy: -52.447 where: short stacking energy: -44.029 Base-Backbone interact. energy: 0.490 local terms energy: -77.447591 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -157.833280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.833280 (E_RNA) where: Base-Base interactions energy: -80.696 where: short stacking energy: -47.715 Base-Backbone interact. energy: -1.568 local terms energy: -75.568935 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -10.405 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -531.818456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818456 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.202 local terms energy: -154.463328 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -42.871 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: 45 Temperature: 0.950000 Total energy: -511.192631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192631 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.344 local terms energy: -148.815736 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -471.069124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.069124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.069124 (E_RNA) where: Base-Base interactions energy: -328.839 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.697 local terms energy: -141.533073 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -464.695072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.695072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.695072 (E_RNA) where: Base-Base interactions energy: -325.617 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.345 local terms energy: -138.733641 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -423.732227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.732227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.732227 (E_RNA) where: Base-Base interactions energy: -293.001 where: short stacking energy: -107.743 Base-Backbone interact. energy: 0.054 local terms energy: -130.784788 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -316.622659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.622659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.622659 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.053 local terms energy: -121.943621 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -222.836591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.836591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.836591 (E_RNA) where: Base-Base interactions energy: -111.504 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.914 local terms energy: -110.419026 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -10.789 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -227.678786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.678786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.678786 (E_RNA) where: Base-Base interactions energy: -138.067 where: short stacking energy: -66.505 Base-Backbone interact. energy: -2.443 local terms energy: -87.169710 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -127.554200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.554200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.554200 (E_RNA) where: Base-Base interactions energy: -36.587 where: short stacking energy: -30.700 Base-Backbone interact. energy: 0.422 local terms energy: -91.389345 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -148.643715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.643715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.643715 (E_RNA) where: Base-Base interactions energy: -81.732 where: short stacking energy: -42.370 Base-Backbone interact. energy: -0.256 local terms energy: -66.655992 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: 0.945 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -536.948014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948014 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.330 local terms energy: -151.413451 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.649 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -501.134368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.134368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.134368 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.418 local terms energy: -140.614579 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -23.581 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -473.474512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.474512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474512 (E_RNA) where: Base-Base interactions energy: -341.202 where: short stacking energy: -129.788 Base-Backbone interact. energy: 0.374 local terms energy: -132.646228 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -472.992309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.992309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.992309 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.415 local terms energy: -147.173697 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -40.468 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -353.968000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.968000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.968000 (E_RNA) where: Base-Base interactions energy: -224.136 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.599 local terms energy: -129.232878 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -406.149800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.149800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.149800 (E_RNA) where: Base-Base interactions energy: -293.013 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.048 local terms energy: -113.089442 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -257.321763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.321763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.321763 (E_RNA) where: Base-Base interactions energy: -147.879 where: short stacking energy: -80.364 Base-Backbone interact. energy: -1.913 local terms energy: -107.530068 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -210.913230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.913230 (E_RNA) where: Base-Base interactions energy: -125.845 where: short stacking energy: -69.247 Base-Backbone interact. energy: 1.211 local terms energy: -88.724331 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -177.345712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.345712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.345712 (E_RNA) where: Base-Base interactions energy: -85.487 where: short stacking energy: -34.829 Base-Backbone interact. energy: 0.258 local terms energy: -92.116578 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: 3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -137.196121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.196121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.196121 (E_RNA) where: Base-Base interactions energy: -55.414 where: short stacking energy: -48.811 Base-Backbone interact. energy: 2.201 local terms energy: -83.983374 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.982 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: 47 Temperature: 0.900000 Total energy: -530.952589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.952589 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -140.834 Base-Backbone interact. energy: -1.045 local terms energy: -158.169247 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.038 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -504.461539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.461539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.461539 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.205 local terms energy: -151.482386 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -489.193158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.193158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.193158 (E_RNA) where: Base-Base interactions energy: -344.987 where: short stacking energy: -138.149 Base-Backbone interact. energy: 1.585 local terms energy: -146.144166 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -475.679661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.679661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679661 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.639 local terms energy: -137.503100 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.524 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -351.182993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.182993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.182993 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.765 local terms energy: -118.883981 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -22.403 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -425.721696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.721696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.721696 (E_RNA) where: Base-Base interactions energy: -295.155 where: short stacking energy: -120.907 Base-Backbone interact. energy: 3.367 local terms energy: -133.934263 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -34.120 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -253.881767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.881767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.881767 (E_RNA) where: Base-Base interactions energy: -152.491 where: short stacking energy: -79.702 Base-Backbone interact. energy: 0.449 local terms energy: -101.839531 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -13.641 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: 47 Temperature: 1.250000 Total energy: -210.755091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.755091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.755091 (E_RNA) where: Base-Base interactions energy: -117.306 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.383 local terms energy: -93.066484 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -172.925529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.925529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.925529 (E_RNA) where: Base-Base interactions energy: -88.848 where: short stacking energy: -48.469 Base-Backbone interact. energy: -1.553 local terms energy: -82.525176 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -1.109 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -137.133945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.133945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.133945 (E_RNA) where: Base-Base interactions energy: -44.302 where: short stacking energy: -43.544 Base-Backbone interact. energy: 0.063 local terms energy: -92.895242 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -531.364230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364230 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.276 local terms energy: -149.971807 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.459 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -524.401495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401495 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.145 local terms energy: -146.316051 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -42.640 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: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -483.620989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.620989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.620989 (E_RNA) where: Base-Base interactions energy: -347.871 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.237 local terms energy: -135.513524 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -467.378021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.378021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.378021 (E_RNA) where: Base-Base interactions energy: -336.117 where: short stacking energy: -130.927 Base-Backbone interact. energy: 0.530 local terms energy: -131.790915 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -473.045205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.045205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.045205 (E_RNA) where: Base-Base interactions energy: -326.740 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.083 local terms energy: -146.221765 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -336.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292927 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.366 local terms energy: -121.567413 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -28.715 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -256.915397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.915397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.915397 (E_RNA) where: Base-Base interactions energy: -149.779 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.339 local terms energy: -108.186029 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -217.197012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.197012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.197012 (E_RNA) where: Base-Base interactions energy: -109.796 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.061 local terms energy: -107.339591 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -138.253929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.253929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.253929 (E_RNA) where: Base-Base interactions energy: -56.253 where: short stacking energy: -34.741 Base-Backbone interact. energy: 0.021 local terms energy: -82.021811 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: 2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -135.649571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.649571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.649571 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -29.334 Base-Backbone interact. energy: -0.840 local terms energy: -77.943175 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: 4.781 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -535.539919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.539919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539919 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.243 local terms energy: -156.498463 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -527.556983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556983 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.834 local terms energy: -151.238270 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -480.628950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.628950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.628950 (E_RNA) where: Base-Base interactions energy: -336.158 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.422 local terms energy: -144.048868 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -473.592321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.592321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.592321 (E_RNA) where: Base-Base interactions energy: -333.116 where: short stacking energy: -125.472 Base-Backbone interact. energy: 6.348 local terms energy: -146.824076 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -35.960 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -459.670560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.670560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.670560 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -125.405 Base-Backbone interact. energy: -0.443 local terms energy: -144.510745 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.653 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -265.411209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.411209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.411209 (E_RNA) where: Base-Base interactions energy: -158.386 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.053 local terms energy: -106.972660 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -295.761134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.761134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.761134 (E_RNA) where: Base-Base interactions energy: -182.582 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.825 local terms energy: -112.354114 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -210.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.912218 (E_RNA) where: Base-Base interactions energy: -124.362 where: short stacking energy: -53.310 Base-Backbone interact. energy: -1.412 local terms energy: -85.137792 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -136.160032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.160032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.160032 (E_RNA) where: Base-Base interactions energy: -43.140 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.176 local terms energy: -92.843578 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -19.430 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -121.113940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.113940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.113940 (E_RNA) where: Base-Base interactions energy: -47.511 where: short stacking energy: -41.078 Base-Backbone interact. energy: 0.787 local terms energy: -74.389793 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: 4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -533.924522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924522 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -146.830 Base-Backbone interact. energy: -0.564 local terms energy: -163.146373 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -531.622291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.622291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.622291 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.079 local terms energy: -158.932448 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -470.357384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.357384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.357384 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.304 local terms energy: -135.436410 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -463.913454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.913454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.913454 (E_RNA) where: Base-Base interactions energy: -322.322 where: short stacking energy: -122.064 Base-Backbone interact. energy: -1.974 local terms energy: -139.617672 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -462.116291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.116291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.116291 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.389 local terms energy: -147.491891 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -271.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.835613 (E_RNA) where: Base-Base interactions energy: -163.927 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.028 local terms energy: -107.879679 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -8.709 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -239.169973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.169973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.169973 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -61.131 Base-Backbone interact. energy: 1.478 local terms energy: -102.715653 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -279.888392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.888392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.888392 (E_RNA) where: Base-Base interactions energy: -181.092 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.901 local terms energy: -97.895663 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -22.295 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -137.229745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.229745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.229745 (E_RNA) where: Base-Base interactions energy: -48.447 where: short stacking energy: -31.303 Base-Backbone interact. energy: 1.063 local terms energy: -89.845684 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: 9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -120.523848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.523848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.523848 (E_RNA) where: Base-Base interactions energy: -36.031 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.365 local terms energy: -84.128650 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -532.071455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.071455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071455 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.284 local terms energy: -146.955154 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -529.973988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973988 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.177 local terms energy: -157.694804 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -471.704572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.704572 (E_RNA) where: Base-Base interactions energy: -335.416 where: short stacking energy: -125.649 Base-Backbone interact. energy: 1.471 local terms energy: -137.759850 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -456.354489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.354489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.354489 (E_RNA) where: Base-Base interactions energy: -315.120 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.354 local terms energy: -140.880353 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -468.574263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.574263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.574263 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.623 local terms energy: -137.527501 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -31.193 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -257.051220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.051220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.051220 (E_RNA) where: Base-Base interactions energy: -158.042 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.576 local terms energy: -98.433887 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -11.529 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -238.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.954711 (E_RNA) where: Base-Base interactions energy: -132.611 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.092 local terms energy: -106.251536 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -248.977197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.977197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.977197 (E_RNA) where: Base-Base interactions energy: -144.420 where: short stacking energy: -70.448 Base-Backbone interact. energy: 0.744 local terms energy: -106.106386 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -132.990756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.990756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.990756 (E_RNA) where: Base-Base interactions energy: -44.525 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.387 local terms energy: -88.079308 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -118.998028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.998028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.998028 (E_RNA) where: Base-Base interactions energy: -33.429 where: short stacking energy: -31.367 Base-Backbone interact. energy: 0.618 local terms energy: -86.187074 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -538.437377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.437377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.437377 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.473 local terms energy: -153.024733 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -528.102268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.102268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.102268 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.238 local terms energy: -158.519363 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -44.972 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: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -477.583318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.583318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.583318 (E_RNA) where: Base-Base interactions energy: -336.421 where: short stacking energy: -134.714 Base-Backbone interact. energy: -1.144 local terms energy: -140.019091 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -451.126759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.126759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.126759 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -111.817 Base-Backbone interact. energy: 0.966 local terms energy: -134.359012 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -33.732 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -456.477152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.477152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.477152 (E_RNA) where: Base-Base interactions energy: -319.836 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.232 local terms energy: -136.408583 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -268.597457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.597457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.597457 (E_RNA) where: Base-Base interactions energy: -159.237 where: short stacking energy: -76.159 Base-Backbone interact. energy: -0.772 local terms energy: -108.588718 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -236.483186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.483186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.483186 (E_RNA) where: Base-Base interactions energy: -135.158 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.267 local terms energy: -102.168790 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -267.603030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.603030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603030 (E_RNA) where: Base-Base interactions energy: -161.992 where: short stacking energy: -76.270 Base-Backbone interact. energy: -1.969 local terms energy: -103.641458 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -131.925774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.925774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.925774 (E_RNA) where: Base-Base interactions energy: -40.089 where: short stacking energy: -26.723 Base-Backbone interact. energy: -1.801 local terms energy: -90.035885 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: 8.074 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -120.547289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.547289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.547289 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -30.653 Base-Backbone interact. energy: -0.944 local terms energy: -84.418794 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -541.187348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.187348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187348 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.962 local terms energy: -164.704812 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -533.667354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.667354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667354 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.138 local terms energy: -154.150614 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -470.692341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.692341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692341 (E_RNA) where: Base-Base interactions energy: -326.873 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.480 local terms energy: -143.340137 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -440.925600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.925600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.925600 (E_RNA) where: Base-Base interactions energy: -310.144 where: short stacking energy: -115.628 Base-Backbone interact. energy: -0.402 local terms energy: -130.379731 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -462.458500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.458500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.458500 (E_RNA) where: Base-Base interactions energy: -331.748 where: short stacking energy: -129.973 Base-Backbone interact. energy: 0.536 local terms energy: -132.458629 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -301.695055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.695055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.695055 (E_RNA) where: Base-Base interactions energy: -190.888 where: short stacking energy: -80.981 Base-Backbone interact. energy: 5.244 local terms energy: -116.050510 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -219.421771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.421771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.421771 (E_RNA) where: Base-Base interactions energy: -121.037 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.232 local terms energy: -98.153183 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -237.660566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.660566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.660566 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -61.284 Base-Backbone interact. energy: 0.703 local terms energy: -103.201568 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -13.753 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -130.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.393572 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.156 local terms energy: -87.717469 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -117.346045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.346045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.346045 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -33.850 Base-Backbone interact. energy: -1.416 local terms energy: -82.619964 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -4.381 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -517.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026068 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -144.600 Base-Backbone interact. energy: 0.339 local terms energy: -141.793071 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -42.248 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -507.173970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.173970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.173970 (E_RNA) where: Base-Base interactions energy: -368.310 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.025 local terms energy: -138.839005 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -38.446 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -484.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.634772 (E_RNA) where: Base-Base interactions energy: -335.633 where: short stacking energy: -125.122 Base-Backbone interact. energy: 0.356 local terms energy: -149.358054 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -464.445984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.445984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.445984 (E_RNA) where: Base-Base interactions energy: -325.174 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.659 local terms energy: -138.612559 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -462.439853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.439853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.439853 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.078 local terms energy: -138.508881 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -35.509 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -274.539208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.539208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.539208 (E_RNA) where: Base-Base interactions energy: -163.644 where: short stacking energy: -78.578 Base-Backbone interact. energy: -1.246 local terms energy: -109.649104 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -236.380501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.380501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.380501 (E_RNA) where: Base-Base interactions energy: -121.656 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.179 local terms energy: -114.544825 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -14.462 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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -170.842941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.842941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.842941 (E_RNA) where: Base-Base interactions energy: -78.973 where: short stacking energy: -40.611 Base-Backbone interact. energy: -0.339 local terms energy: -91.531277 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -130.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.770095 (E_RNA) where: Base-Base interactions energy: -50.346 where: short stacking energy: -40.564 Base-Backbone interact. energy: 0.386 local terms energy: -80.810301 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: 4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -177.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.235124 (E_RNA) where: Base-Base interactions energy: -89.275 where: short stacking energy: -41.252 Base-Backbone interact. energy: 0.140 local terms energy: -88.099935 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -528.550112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.550112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550112 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -142.891 Base-Backbone interact. energy: 0.202 local terms energy: -162.522194 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -485.768247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.768247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.768247 (E_RNA) where: Base-Base interactions energy: -346.315 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.051 local terms energy: -139.402281 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -22.656 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -493.953169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.953169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.953169 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -136.878 Base-Backbone interact. energy: -0.409 local terms energy: -134.390336 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -466.669592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.669592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.669592 (E_RNA) where: Base-Base interactions energy: -326.641 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.305 local terms energy: -139.723563 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -433.815900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.815900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.815900 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -107.488 Base-Backbone interact. energy: -0.637 local terms energy: -126.747323 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -19.770 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -266.315080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.315080 (E_RNA) where: Base-Base interactions energy: -148.758 where: short stacking energy: -71.318 Base-Backbone interact. energy: 1.897 local terms energy: -119.453829 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -249.431185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.431185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.431185 (E_RNA) where: Base-Base interactions energy: -134.830 where: short stacking energy: -76.842 Base-Backbone interact. energy: -1.306 local terms energy: -113.295295 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -208.302460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.302460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.302460 (E_RNA) where: Base-Base interactions energy: -108.732 where: short stacking energy: -64.851 Base-Backbone interact. energy: 0.391 local terms energy: -99.960912 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -135.040749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.040749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.040749 (E_RNA) where: Base-Base interactions energy: -49.364 where: short stacking energy: -33.120 Base-Backbone interact. energy: 0.759 local terms energy: -86.435792 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: 5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -167.945899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.945899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.945899 (E_RNA) where: Base-Base interactions energy: -72.917 where: short stacking energy: -41.378 Base-Backbone interact. energy: 0.170 local terms energy: -95.198947 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: 0.012 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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -548.496133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496133 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.975 local terms energy: -161.312818 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -496.290617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.290617 (E_RNA) where: Base-Base interactions energy: -342.771 where: short stacking energy: -139.703 Base-Backbone interact. energy: 0.131 local terms energy: -153.650450 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -39.135 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -491.844888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.844888 (E_RNA) where: Base-Base interactions energy: -351.106 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.212 local terms energy: -140.526770 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -17.946 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -501.103114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.103114 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.298 local terms energy: -145.512052 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -40.929 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -423.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.028915 (E_RNA) where: Base-Base interactions energy: -296.824 where: short stacking energy: -119.732 Base-Backbone interact. energy: 0.495 local terms energy: -126.700370 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -267.879272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.879272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.879272 (E_RNA) where: Base-Base interactions energy: -156.242 where: short stacking energy: -68.446 Base-Backbone interact. energy: -2.692 local terms energy: -108.945275 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -22.949 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -212.530082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.530082 (E_RNA) where: Base-Base interactions energy: -105.754 where: short stacking energy: -41.239 Base-Backbone interact. energy: -1.026 local terms energy: -105.749319 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -231.791067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.791067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.791067 (E_RNA) where: Base-Base interactions energy: -130.838 where: short stacking energy: -54.692 Base-Backbone interact. energy: 0.593 local terms energy: -101.545718 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -148.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.515956 (E_RNA) where: Base-Base interactions energy: -63.193 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.303 local terms energy: -85.019571 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -132.290881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.290881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.290881 (E_RNA) where: Base-Base interactions energy: -47.521 where: short stacking energy: -34.838 Base-Backbone interact. energy: 1.761 local terms energy: -86.530337 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.063 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -542.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556733 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.632 local terms energy: -158.072610 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -488.539247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.539247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.539247 (E_RNA) where: Base-Base interactions energy: -342.718 where: short stacking energy: -133.635 Base-Backbone interact. energy: 0.801 local terms energy: -146.621881 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -487.672480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.672480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.672480 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.493 local terms energy: -138.902686 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.648 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -505.197965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.197965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197965 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.205 local terms energy: -145.206793 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -431.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.915149 (E_RNA) where: Base-Base interactions energy: -293.151 where: short stacking energy: -117.666 Base-Backbone interact. energy: 0.532 local terms energy: -139.346006 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -275.988757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.988757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.988757 (E_RNA) where: Base-Base interactions energy: -159.664 where: short stacking energy: -79.740 Base-Backbone interact. energy: 0.221 local terms energy: -116.568787 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -248.561718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.561718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.561718 (E_RNA) where: Base-Base interactions energy: -151.556 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.395 local terms energy: -96.610682 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -1.954 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -220.685374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.685374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.685374 (E_RNA) where: Base-Base interactions energy: -125.930 where: short stacking energy: -59.427 Base-Backbone interact. energy: -0.857 local terms energy: -93.898591 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -141.542131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.542131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.542131 (E_RNA) where: Base-Base interactions energy: -48.987 where: short stacking energy: -27.523 Base-Backbone interact. energy: 1.340 local terms energy: -93.894311 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -118.681978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.681978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.681978 (E_RNA) where: Base-Base interactions energy: -47.608 where: short stacking energy: -25.200 Base-Backbone interact. energy: 0.550 local terms energy: -72.112853 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: 5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -540.170367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.170367 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.197 local terms energy: -156.408409 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -44.980 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -499.180016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.180016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180016 (E_RNA) where: Base-Base interactions energy: -350.854 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.623 local terms energy: -147.703239 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -525.770877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.770877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.770877 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.332 local terms energy: -148.887959 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -42.785 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -466.938214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.938214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.938214 (E_RNA) where: Base-Base interactions energy: -319.058 where: short stacking energy: -116.610 Base-Backbone interact. energy: 0.758 local terms energy: -148.638334 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -425.935051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.935051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.935051 (E_RNA) where: Base-Base interactions energy: -290.215 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.407 local terms energy: -135.312836 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -30.877 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -293.215851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.215851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.215851 (E_RNA) where: Base-Base interactions energy: -171.880 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.214 local terms energy: -121.121883 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -204.643888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.643888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.643888 (E_RNA) where: Base-Base interactions energy: -107.288 where: short stacking energy: -45.454 Base-Backbone interact. energy: 0.398 local terms energy: -98.802872 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -179.971142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.971142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.971142 (E_RNA) where: Base-Base interactions energy: -99.568 where: short stacking energy: -36.728 Base-Backbone interact. energy: 0.367 local terms energy: -80.770597 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -135.324093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.324093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.324093 (E_RNA) where: Base-Base interactions energy: -55.360 where: short stacking energy: -41.078 Base-Backbone interact. energy: -1.123 local terms energy: -78.840841 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: 5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -125.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.997019 (E_RNA) where: Base-Base interactions energy: -47.666 where: short stacking energy: -41.983 Base-Backbone interact. energy: -0.259 local terms energy: -78.071627 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -0.249 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: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -546.068961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068961 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.141 local terms energy: -160.135995 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -44.874 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -521.759442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.759442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.759442 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -139.336 Base-Backbone interact. energy: -0.821 local terms energy: -151.222177 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -478.080551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.080551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.080551 (E_RNA) where: Base-Base interactions energy: -343.471 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.451 local terms energy: -134.157869 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -493.437189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.437189 (E_RNA) where: Base-Base interactions energy: -345.528 where: short stacking energy: -138.233 Base-Backbone interact. energy: -0.136 local terms energy: -147.772976 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -40.456 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -445.729051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.729051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.729051 (E_RNA) where: Base-Base interactions energy: -305.734 where: short stacking energy: -121.496 Base-Backbone interact. energy: 1.788 local terms energy: -141.782494 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -297.102364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.102364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.102364 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -85.514 Base-Backbone interact. energy: 0.380 local terms energy: -108.864258 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -211.068111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.068111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.068111 (E_RNA) where: Base-Base interactions energy: -118.599 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.951 local terms energy: -91.518682 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -151.058975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.058975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.058975 (E_RNA) where: Base-Base interactions energy: -51.911 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.329 local terms energy: -98.819306 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -138.111188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.111188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.111188 (E_RNA) where: Base-Base interactions energy: -61.803 where: short stacking energy: -35.227 Base-Backbone interact. energy: -0.494 local terms energy: -75.814224 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.236 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -122.516890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.516890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.516890 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.597 local terms energy: -87.948311 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -17.654 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -540.639479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.639479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.639479 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.433 local terms energy: -153.106101 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -45.387 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: 60 Temperature: 0.950000 Total energy: -534.906720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.906720 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.115 local terms energy: -151.627947 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -43.200 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -490.936706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.936706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936706 (E_RNA) where: Base-Base interactions energy: -346.157 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.473 local terms energy: -144.306115 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -35.871 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -466.054285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.054285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.054285 (E_RNA) where: Base-Base interactions energy: -337.596 where: short stacking energy: -125.741 Base-Backbone interact. energy: 1.107 local terms energy: -129.565661 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -16.808 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -442.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.241689 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.781 local terms energy: -135.730475 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -32.852 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -286.891785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.891785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.891785 (E_RNA) where: Base-Base interactions energy: -179.917 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.236 local terms energy: -106.739008 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -10.855 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -231.212900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.212900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.212900 (E_RNA) where: Base-Base interactions energy: -125.153 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.569 local terms energy: -105.491267 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -164.149926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.149926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.149926 (E_RNA) where: Base-Base interactions energy: -75.367 where: short stacking energy: -41.358 Base-Backbone interact. energy: -1.038 local terms energy: -87.809625 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -131.074291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.074291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.074291 (E_RNA) where: Base-Base interactions energy: -40.208 where: short stacking energy: -28.433 Base-Backbone interact. energy: -0.805 local terms energy: -90.898202 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: 4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -127.497526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.497526 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -19.434 Base-Backbone interact. energy: -0.287 local terms energy: -81.296536 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: 8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -536.037209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.037209 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.248 local terms energy: -157.716150 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -534.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.112785 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.021 local terms energy: -154.005823 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -46.643 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -493.652098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652098 (E_RNA) where: Base-Base interactions energy: -350.168 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.331 local terms energy: -143.153657 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -467.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.849622 (E_RNA) where: Base-Base interactions energy: -341.344 where: short stacking energy: -131.041 Base-Backbone interact. energy: -0.472 local terms energy: -126.034219 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -450.490837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.490837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.490837 (E_RNA) where: Base-Base interactions energy: -320.652 where: short stacking energy: -121.105 Base-Backbone interact. energy: 1.440 local terms energy: -131.278398 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -31.730 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -291.965548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.965548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.965548 (E_RNA) where: Base-Base interactions energy: -181.268 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.389 local terms energy: -110.308834 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -290.889814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.889814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.889814 (E_RNA) where: Base-Base interactions energy: -176.544 where: short stacking energy: -87.710 Base-Backbone interact. energy: -0.086 local terms energy: -114.259104 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -172.613274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.613274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.613274 (E_RNA) where: Base-Base interactions energy: -88.665 where: short stacking energy: -36.163 Base-Backbone interact. energy: 0.087 local terms energy: -84.035984 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: 4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -131.444708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.444708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.444708 (E_RNA) where: Base-Base interactions energy: -31.754 where: short stacking energy: -29.627 Base-Backbone interact. energy: -0.351 local terms energy: -99.339613 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -116.890148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.890148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.890148 (E_RNA) where: Base-Base interactions energy: -46.671 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.727 local terms energy: -69.871164 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: 7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -545.196185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.196185 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.004 local terms energy: -162.843770 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.403 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -526.836793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.836793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.836793 (E_RNA) where: Base-Base interactions energy: -373.869 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.503 local terms energy: -152.465325 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -493.063727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.063727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.063727 (E_RNA) where: Base-Base interactions energy: -347.267 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.472 local terms energy: -145.324996 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -493.245109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.245109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.245109 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -134.573 Base-Backbone interact. energy: 2.316 local terms energy: -141.790260 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.806 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -446.693187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.693187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693187 (E_RNA) where: Base-Base interactions energy: -325.686 where: short stacking energy: -118.686 Base-Backbone interact. energy: 0.252 local terms energy: -121.259784 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.460 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: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -307.252845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.252845 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.383 local terms energy: -110.304367 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -17.698 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: 62 Temperature: 1.200000 Total energy: -274.265079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.265079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.265079 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -77.661 Base-Backbone interact. energy: -0.070 local terms energy: -118.884118 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -145.042937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.042937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.042937 (E_RNA) where: Base-Base interactions energy: -78.697 where: short stacking energy: -45.902 Base-Backbone interact. energy: -1.862 local terms energy: -65.182308 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: 0.281 tors. eta vs tors. theta energy: 2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -124.920200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.920200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.920200 (E_RNA) where: Base-Base interactions energy: -39.308 where: short stacking energy: -33.196 Base-Backbone interact. energy: 0.064 local terms energy: -85.676193 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -126.971798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.971798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.971798 (E_RNA) where: Base-Base interactions energy: -35.863 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.271 local terms energy: -90.837823 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: 0.099 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -545.344682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.344682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344682 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.166 local terms energy: -161.519552 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -532.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.712814 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.429 local terms energy: -155.054755 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -479.100187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.100187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100187 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -136.548 Base-Backbone interact. energy: 2.826 local terms energy: -146.119019 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -43.301 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -449.145065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.145065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.145065 (E_RNA) where: Base-Base interactions energy: -308.890 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.159 local terms energy: -140.095766 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.353 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -455.177213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.177213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.177213 (E_RNA) where: Base-Base interactions energy: -330.837 where: short stacking energy: -124.599 Base-Backbone interact. energy: 0.869 local terms energy: -125.208825 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.356 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -315.936289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936289 (E_RNA) where: Base-Base interactions energy: -188.015 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.474 local terms energy: -127.447083 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -288.583858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.583858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.583858 (E_RNA) where: Base-Base interactions energy: -171.503 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.125 local terms energy: -116.956050 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -27.888 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -142.482860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.482860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.482860 (E_RNA) where: Base-Base interactions energy: -78.105 where: short stacking energy: -55.492 Base-Backbone interact. energy: -0.084 local terms energy: -64.293595 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: 3.589 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: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -130.810202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.810202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.810202 (E_RNA) where: Base-Base interactions energy: -32.944 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.872 local terms energy: -96.993957 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -2.072 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: 63 Temperature: 1.350000 Total energy: -130.032711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.032711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.032711 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.370 local terms energy: -88.260586 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -543.497490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497490 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.345 local terms energy: -155.870336 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -547.457886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.457886 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.000 local terms energy: -160.800719 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -486.525817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525817 (E_RNA) where: Base-Base interactions energy: -341.292 where: short stacking energy: -138.209 Base-Backbone interact. energy: 0.160 local terms energy: -145.393858 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -483.780422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.780422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780422 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.587 local terms energy: -150.081127 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -41.679 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -435.960147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.960147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.960147 (E_RNA) where: Base-Base interactions energy: -299.699 where: short stacking energy: -121.717 Base-Backbone interact. energy: 0.760 local terms energy: -137.020821 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -32.842 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -355.065830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.065830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.065830 (E_RNA) where: Base-Base interactions energy: -235.094 where: short stacking energy: -87.332 Base-Backbone interact. energy: -1.494 local terms energy: -118.753300 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -15.057 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: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -251.727059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.727059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.727059 (E_RNA) where: Base-Base interactions energy: -162.858 where: short stacking energy: -70.593 Base-Backbone interact. energy: -0.912 local terms energy: -87.957393 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -12.551 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -150.081271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.081271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.081271 (E_RNA) where: Base-Base interactions energy: -65.115 where: short stacking energy: -46.866 Base-Backbone interact. energy: -0.571 local terms energy: -84.395139 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -153.689762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.689762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.689762 (E_RNA) where: Base-Base interactions energy: -59.890 where: short stacking energy: -46.119 Base-Backbone interact. energy: 0.688 local terms energy: -94.487485 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -9.057 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -134.292557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.292557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.292557 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -42.382 Base-Backbone interact. energy: 2.835 local terms energy: -82.529681 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -520.422212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.422212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.422212 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -145.360 Base-Backbone interact. energy: 0.504 local terms energy: -143.411360 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -551.166750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166750 (E_RNA) where: Base-Base interactions energy: -389.026 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.084 local terms energy: -162.056463 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.852 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -491.522795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.522795 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.934 local terms energy: -155.389264 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -450.968850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.968850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.968850 (E_RNA) where: Base-Base interactions energy: -320.183 where: short stacking energy: -117.153 Base-Backbone interact. energy: -1.392 local terms energy: -129.393600 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -438.764078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.764078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.764078 (E_RNA) where: Base-Base interactions energy: -304.367 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.129 local terms energy: -134.267860 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -349.484089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.484089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.484089 (E_RNA) where: Base-Base interactions energy: -229.565 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.348 local terms energy: -119.571303 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -256.661650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.661650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.661650 (E_RNA) where: Base-Base interactions energy: -151.795 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.433 local terms energy: -104.433313 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -130.951560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.951560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.951560 (E_RNA) where: Base-Base interactions energy: -54.491 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.674 local terms energy: -75.786149 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: 6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -131.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.364887 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -33.140 Base-Backbone interact. energy: 1.369 local terms energy: -82.417711 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -0.627 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: 65 Temperature: 1.350000 Total energy: -114.354461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.354461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.354461 (E_RNA) where: Base-Base interactions energy: -48.028 where: short stacking energy: -32.690 Base-Backbone interact. energy: -1.128 local terms energy: -65.198882 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: 5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -557.080170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.080170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080170 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.073 local terms energy: -169.250078 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.419 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -520.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.148732 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.437 local terms energy: -155.075972 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -42.708 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -484.921028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.921028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.921028 (E_RNA) where: Base-Base interactions energy: -328.761 where: short stacking energy: -128.419 Base-Backbone interact. energy: -1.285 local terms energy: -154.874984 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -42.734 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: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -456.829584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.829584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.829584 (E_RNA) where: Base-Base interactions energy: -315.943 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.290 local terms energy: -140.597462 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -33.015 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -466.061923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.061923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.061923 (E_RNA) where: Base-Base interactions energy: -314.339 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.422 local terms energy: -151.301623 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -37.269 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -309.562534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.562534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.562534 (E_RNA) where: Base-Base interactions energy: -194.246 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.472 local terms energy: -114.845210 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -20.835 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -224.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.286059 (E_RNA) where: Base-Base interactions energy: -130.223 where: short stacking energy: -65.947 Base-Backbone interact. energy: -2.109 local terms energy: -91.954076 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -12.560 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -134.007438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.007438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.007438 (E_RNA) where: Base-Base interactions energy: -51.383 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.583 local terms energy: -82.041009 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: 2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -134.224417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.224417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.224417 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -41.653 Base-Backbone interact. energy: -0.633 local terms energy: -82.402372 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -122.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.353648 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -33.517 Base-Backbone interact. energy: -0.013 local terms energy: -78.912658 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.458 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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -558.734690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734690 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.001 local terms energy: -166.848113 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -524.455052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.455052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455052 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.771 local terms energy: -144.247873 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -479.991267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.991267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.991267 (E_RNA) where: Base-Base interactions energy: -327.115 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.598 local terms energy: -152.278599 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -42.755 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -490.531085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531085 (E_RNA) where: Base-Base interactions energy: -356.387 where: short stacking energy: -140.071 Base-Backbone interact. energy: 2.472 local terms energy: -136.616129 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -461.218196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.218196 (E_RNA) where: Base-Base interactions energy: -323.665 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.706 local terms energy: -136.847593 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -349.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.264475 (E_RNA) where: Base-Base interactions energy: -222.708 where: short stacking energy: -95.269 Base-Backbone interact. energy: 0.483 local terms energy: -127.039932 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -334.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.250372 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.059 local terms energy: -120.019885 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -157.177536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.177536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.177536 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -43.428 Base-Backbone interact. energy: -1.042 local terms energy: -90.382605 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -125.135106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.135106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.135106 (E_RNA) where: Base-Base interactions energy: -46.366 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.288 local terms energy: -80.057084 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -131.715076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.715076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.715076 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -34.924 Base-Backbone interact. energy: -1.877 local terms energy: -82.347474 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -13.917 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: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -552.638094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.638094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.638094 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.015 local terms energy: -162.128615 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -520.785019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.785019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.785019 (E_RNA) where: Base-Base interactions energy: -365.827 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.472 local terms energy: -154.485457 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -488.316771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.316771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.316771 (E_RNA) where: Base-Base interactions energy: -339.518 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.330 local terms energy: -148.468793 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -464.076973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.076973 (E_RNA) where: Base-Base interactions energy: -318.535 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.653 local terms energy: -144.888828 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.553 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -422.559455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.559455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.559455 (E_RNA) where: Base-Base interactions energy: -296.529 where: short stacking energy: -106.848 Base-Backbone interact. energy: 0.513 local terms energy: -126.542764 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -349.479730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.479730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.479730 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -104.629 Base-Backbone interact. energy: 1.752 local terms energy: -121.615117 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -18.873 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -333.371908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.371908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.371908 (E_RNA) where: Base-Base interactions energy: -220.256 where: short stacking energy: -95.407 Base-Backbone interact. energy: 0.976 local terms energy: -114.091669 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -169.943924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.943924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.943924 (E_RNA) where: Base-Base interactions energy: -92.581 where: short stacking energy: -48.850 Base-Backbone interact. energy: -1.009 local terms energy: -76.353840 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -133.278642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.278642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.278642 (E_RNA) where: Base-Base interactions energy: -47.417 where: short stacking energy: -37.530 Base-Backbone interact. energy: 1.038 local terms energy: -86.899242 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: 2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -121.623064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.623064 (E_RNA) where: Base-Base interactions energy: -55.019 where: short stacking energy: -22.207 Base-Backbone interact. energy: 4.134 local terms energy: -70.737864 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: 7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -559.128283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128283 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -166.584938 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -51.246 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -492.852919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.852919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.852919 (E_RNA) where: Base-Base interactions energy: -343.739 where: short stacking energy: -136.899 Base-Backbone interact. energy: 0.189 local terms energy: -149.302515 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -516.421366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.421366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.421366 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.369 local terms energy: -147.339901 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -469.244003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.244003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.244003 (E_RNA) where: Base-Base interactions energy: -321.885 where: short stacking energy: -130.850 Base-Backbone interact. energy: 0.145 local terms energy: -148.852603 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.534 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: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -424.903138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.903138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.903138 (E_RNA) where: Base-Base interactions energy: -293.832 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.202 local terms energy: -130.869967 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -357.268998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.268998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.268998 (E_RNA) where: Base-Base interactions energy: -232.410 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.182 local terms energy: -124.676972 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -332.917316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.917316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.917316 (E_RNA) where: Base-Base interactions energy: -215.404 where: short stacking energy: -94.056 Base-Backbone interact. energy: -0.401 local terms energy: -117.112923 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -24.088 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -225.503293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.503293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.503293 (E_RNA) where: Base-Base interactions energy: -154.908 where: short stacking energy: -56.137 Base-Backbone interact. energy: 0.537 local terms energy: -71.132294 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: 0.211 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -149.927604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.927604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.927604 (E_RNA) where: Base-Base interactions energy: -60.633 where: short stacking energy: -40.006 Base-Backbone interact. energy: -1.266 local terms energy: -88.028790 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: 1.717 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -125.520079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.520079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.520079 (E_RNA) where: Base-Base interactions energy: -46.253 where: short stacking energy: -16.829 Base-Backbone interact. energy: -0.421 local terms energy: -78.845915 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 4.931 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -558.699353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.699353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699353 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.058 local terms energy: -167.853524 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -492.235588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.235588 (E_RNA) where: Base-Base interactions energy: -347.639 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.507 local terms energy: -144.088997 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -528.134724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.134724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.134724 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.171 local terms energy: -151.285832 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -461.939972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.939972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.939972 (E_RNA) where: Base-Base interactions energy: -321.519 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.627 local terms energy: -139.793708 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -39.440 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -425.491289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.491289 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.079 local terms energy: -143.489120 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -307.459307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.459307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.459307 (E_RNA) where: Base-Base interactions energy: -196.161 where: short stacking energy: -86.168 Base-Backbone interact. energy: 0.457 local terms energy: -111.755368 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -297.937118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.937118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.937118 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -79.447 Base-Backbone interact. energy: 0.727 local terms energy: -112.239307 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -197.187526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.187526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.187526 (E_RNA) where: Base-Base interactions energy: -108.220 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.258 local terms energy: -88.709419 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -122.148295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.148295 (E_RNA) where: Base-Base interactions energy: -40.982 where: short stacking energy: -30.949 Base-Backbone interact. energy: 1.289 local terms energy: -82.709499 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -123.328568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.328568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.328568 (E_RNA) where: Base-Base interactions energy: -41.719 where: short stacking energy: -23.079 Base-Backbone interact. energy: -1.914 local terms energy: -79.696094 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: 6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -552.439148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439148 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.016 local terms energy: -155.679084 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -530.675167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.675167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.675167 (E_RNA) where: Base-Base interactions energy: -376.193 where: short stacking energy: -150.454 Base-Backbone interact. energy: 0.015 local terms energy: -154.497552 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -472.704076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.704076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.704076 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -130.868 Base-Backbone interact. energy: -1.686 local terms energy: -133.751888 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -34.229 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -482.888388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.888388 (E_RNA) where: Base-Base interactions energy: -335.792 where: short stacking energy: -132.939 Base-Backbone interact. energy: 1.030 local terms energy: -148.125855 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -420.888177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.888177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.888177 (E_RNA) where: Base-Base interactions energy: -281.523 where: short stacking energy: -122.810 Base-Backbone interact. energy: 0.540 local terms energy: -139.904535 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -32.712 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -313.679535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.679535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.679535 (E_RNA) where: Base-Base interactions energy: -204.060 where: short stacking energy: -92.662 Base-Backbone interact. energy: -1.312 local terms energy: -108.307387 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -24.701 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -301.698974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.698974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.698974 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -86.433 Base-Backbone interact. energy: -1.260 local terms energy: -108.631159 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -179.555765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.555765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.555765 (E_RNA) where: Base-Base interactions energy: -85.138 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.153 local terms energy: -94.264216 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -136.355214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.355214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.355214 (E_RNA) where: Base-Base interactions energy: -46.027 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.238 local terms energy: -91.403515 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -119.905861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.905861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.905861 (E_RNA) where: Base-Base interactions energy: -58.227 where: short stacking energy: -37.628 Base-Backbone interact. energy: -0.625 local terms energy: -63.050153 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.362 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: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -558.905483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905483 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.001 local terms energy: -159.187046 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -24.072 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: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -526.540189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.540189 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.631 local terms energy: -149.099783 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -484.628535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.628535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.628535 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -131.908 Base-Backbone interact. energy: 0.137 local terms energy: -137.999222 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -35.137 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -465.755715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.755715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.755715 (E_RNA) where: Base-Base interactions energy: -326.308 where: short stacking energy: -132.684 Base-Backbone interact. energy: -0.265 local terms energy: -139.183069 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -35.277 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -435.000721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.000721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.000721 (E_RNA) where: Base-Base interactions energy: -290.676 where: short stacking energy: -119.982 Base-Backbone interact. energy: -0.673 local terms energy: -143.652614 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -317.161217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.161217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.161217 (E_RNA) where: Base-Base interactions energy: -198.184 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.421 local terms energy: -118.555613 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -318.594156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.594156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.594156 (E_RNA) where: Base-Base interactions energy: -202.169 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.234 local terms energy: -116.191321 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -143.432548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.432548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.432548 (E_RNA) where: Base-Base interactions energy: -51.614 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.604 local terms energy: -91.214175 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: 0.048 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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -143.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.918137 (E_RNA) where: Base-Base interactions energy: -48.982 where: short stacking energy: -40.750 Base-Backbone interact. energy: -0.630 local terms energy: -94.305944 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -8.121 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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -122.047942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.047942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.047942 (E_RNA) where: Base-Base interactions energy: -50.434 where: short stacking energy: -37.679 Base-Backbone interact. energy: 0.548 local terms energy: -72.161933 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -563.519703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.519703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.519703 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.000 local terms energy: -168.666884 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -27.953 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -527.689674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.689674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689674 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -150.834 Base-Backbone interact. energy: 0.327 local terms energy: -152.678766 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -41.396 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -481.803349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.803349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.803349 (E_RNA) where: Base-Base interactions energy: -346.903 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.198 local terms energy: -134.702904 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -21.921 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -457.091494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.091494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.091494 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.030 local terms energy: -144.771898 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -40.056 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -451.048926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.048926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.048926 (E_RNA) where: Base-Base interactions energy: -316.914 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.434 local terms energy: -133.700339 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -40.095 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -278.866122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.866122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.866122 (E_RNA) where: Base-Base interactions energy: -174.845 where: short stacking energy: -80.649 Base-Backbone interact. energy: 0.321 local terms energy: -104.342297 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -281.130880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.130880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.130880 (E_RNA) where: Base-Base interactions energy: -180.454 where: short stacking energy: -90.246 Base-Backbone interact. energy: -0.561 local terms energy: -100.115362 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -142.269410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.269410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.269410 (E_RNA) where: Base-Base interactions energy: -46.744 where: short stacking energy: -47.944 Base-Backbone interact. energy: 2.100 local terms energy: -97.626025 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -10.481 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -132.277205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.277205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.277205 (E_RNA) where: Base-Base interactions energy: -42.082 where: short stacking energy: -35.539 Base-Backbone interact. energy: 1.114 local terms energy: -91.309439 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -1.097 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -132.544999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.544999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.544999 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -20.577 Base-Backbone interact. energy: -1.154 local terms energy: -84.257092 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -560.146116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146116 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.002 local terms energy: -158.489121 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -522.346508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.346508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346508 (E_RNA) where: Base-Base interactions energy: -369.637 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.664 local terms energy: -152.044964 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -468.569322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.569322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.569322 (E_RNA) where: Base-Base interactions energy: -324.656 where: short stacking energy: -135.635 Base-Backbone interact. energy: 0.682 local terms energy: -144.595388 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -39.513 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -467.934412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.934412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934412 (E_RNA) where: Base-Base interactions energy: -329.008 where: short stacking energy: -125.658 Base-Backbone interact. energy: 2.987 local terms energy: -141.913212 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -34.655 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -472.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632584 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -121.821 Base-Backbone interact. energy: -0.519 local terms energy: -152.642386 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.955 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -325.073646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073646 (E_RNA) where: Base-Base interactions energy: -217.213 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.224 local terms energy: -107.636047 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -283.050291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.050291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.050291 (E_RNA) where: Base-Base interactions energy: -178.432 where: short stacking energy: -87.360 Base-Backbone interact. energy: -1.163 local terms energy: -104.443059 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -155.478617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.478617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.478617 (E_RNA) where: Base-Base interactions energy: -77.279 where: short stacking energy: -42.445 Base-Backbone interact. energy: 0.393 local terms energy: -78.592210 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: 7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -139.398161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.398161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.398161 (E_RNA) where: Base-Base interactions energy: -48.173 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.644 local terms energy: -90.581886 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -5.869 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -129.893165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.893165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.893165 (E_RNA) where: Base-Base interactions energy: -56.571 where: short stacking energy: -53.774 Base-Backbone interact. energy: -0.225 local terms energy: -73.096910 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -559.705662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705662 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.292 local terms energy: -162.556166 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -528.976828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.976828 (E_RNA) where: Base-Base interactions energy: -378.990 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.694 local terms energy: -149.292847 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -472.814725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.814725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.814725 (E_RNA) where: Base-Base interactions energy: -330.980 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.024 local terms energy: -141.810709 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -41.889 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -482.857273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.857273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.857273 (E_RNA) where: Base-Base interactions energy: -331.122 where: short stacking energy: -119.375 Base-Backbone interact. energy: -1.002 local terms energy: -150.733537 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -434.763232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.763232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.763232 (E_RNA) where: Base-Base interactions energy: -301.466 where: short stacking energy: -108.729 Base-Backbone interact. energy: 0.218 local terms energy: -133.514406 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -30.232 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -354.586197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.586197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.586197 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -107.437 Base-Backbone interact. energy: -0.224 local terms energy: -131.940202 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -31.175 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -306.302980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.302980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.302980 (E_RNA) where: Base-Base interactions energy: -204.331 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.365 local terms energy: -101.607350 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -165.116406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.116406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.116406 (E_RNA) where: Base-Base interactions energy: -71.882 where: short stacking energy: -33.934 Base-Backbone interact. energy: 0.539 local terms energy: -94.356514 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -136.408675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.408675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.408675 (E_RNA) where: Base-Base interactions energy: -47.382 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.323 local terms energy: -89.612528 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: 4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -127.175423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.175423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.175423 (E_RNA) where: Base-Base interactions energy: -41.625 where: short stacking energy: -32.892 Base-Backbone interact. energy: -0.643 local terms energy: -84.907907 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: 5.212 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -555.796157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.796157 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.157 local terms energy: -157.794996 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.692 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -531.465909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.465909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.465909 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.523 local terms energy: -160.330176 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.444 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -485.450758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450758 (E_RNA) where: Base-Base interactions energy: -347.399 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.433 local terms energy: -137.618192 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -461.117681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.117681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.117681 (E_RNA) where: Base-Base interactions energy: -329.356 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.260 local terms energy: -131.501699 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -413.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.403081 (E_RNA) where: Base-Base interactions energy: -287.866 where: short stacking energy: -103.048 Base-Backbone interact. energy: -1.365 local terms energy: -124.171802 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -25.728 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -333.944448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.944448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.944448 (E_RNA) where: Base-Base interactions energy: -219.324 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.373 local terms energy: -115.301191 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -330.817051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.817051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.817051 (E_RNA) where: Base-Base interactions energy: -210.744 where: short stacking energy: -89.700 Base-Backbone interact. energy: 0.192 local terms energy: -120.264333 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -129.540461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.540461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.540461 (E_RNA) where: Base-Base interactions energy: -41.435 where: short stacking energy: -31.053 Base-Backbone interact. energy: -0.547 local terms energy: -87.558377 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -126.134295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.134295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.134295 (E_RNA) where: Base-Base interactions energy: -49.134 where: short stacking energy: -15.766 Base-Backbone interact. energy: -1.476 local terms energy: -75.524523 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: 7.520 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -135.514592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.514592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.514592 (E_RNA) where: Base-Base interactions energy: -60.025 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.917 local terms energy: -74.841475 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -563.648200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648200 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.644496 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.291 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -512.500444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.500444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500444 (E_RNA) where: Base-Base interactions energy: -357.304 where: short stacking energy: -138.264 Base-Backbone interact. energy: 0.031 local terms energy: -155.228304 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -37.987 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -528.199824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.199824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.199824 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.493 local terms energy: -150.691488 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -447.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.776523 (E_RNA) where: Base-Base interactions energy: -315.538 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.002 local terms energy: -132.236627 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -38.705 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: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -443.309731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.309731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.309731 (E_RNA) where: Base-Base interactions energy: -310.473 where: short stacking energy: -118.596 Base-Backbone interact. energy: 1.458 local terms energy: -134.294796 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -354.988048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.988048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988048 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.327 local terms energy: -136.904164 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -28.697 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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -329.730226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.730226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.730226 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.118 local terms energy: -120.110000 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -158.592983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.592983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.592983 (E_RNA) where: Base-Base interactions energy: -94.269 where: short stacking energy: -43.918 Base-Backbone interact. energy: -0.454 local terms energy: -64.427815 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: 6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -139.941528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.941528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.941528 (E_RNA) where: Base-Base interactions energy: -67.534 where: short stacking energy: -41.894 Base-Backbone interact. energy: -0.533 local terms energy: -71.874663 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -9.134 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -135.889309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.889309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.889309 (E_RNA) where: Base-Base interactions energy: -39.524 where: short stacking energy: -28.464 Base-Backbone interact. energy: -0.554 local terms energy: -95.811854 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -553.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.606273 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.212 local terms energy: -156.734940 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -497.701231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.701231 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.474 local terms energy: -142.998363 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -524.640472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.640472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640472 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.132 local terms energy: -153.467317 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -472.600839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.600839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600839 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.008 local terms energy: -145.144298 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -452.540335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.540335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.540335 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -132.968 Base-Backbone interact. energy: -0.169 local terms energy: -139.637103 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.668 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -340.441031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.441031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.441031 (E_RNA) where: Base-Base interactions energy: -224.429 where: short stacking energy: -88.599 Base-Backbone interact. energy: -0.353 local terms energy: -117.246766 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -320.350503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.350503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.350503 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -88.001 Base-Backbone interact. energy: 1.279 local terms energy: -118.042924 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -192.507272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.507272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.507272 (E_RNA) where: Base-Base interactions energy: -108.317 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.210 local terms energy: -83.979720 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -145.239711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.239711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.239711 (E_RNA) where: Base-Base interactions energy: -61.502 where: short stacking energy: -36.531 Base-Backbone interact. energy: -1.006 local terms energy: -82.732091 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -118.628918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.628918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.628918 (E_RNA) where: Base-Base interactions energy: -44.558 where: short stacking energy: -36.539 Base-Backbone interact. energy: 0.336 local terms energy: -74.407619 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -2.983 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -551.433825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.433825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433825 (E_RNA) where: Base-Base interactions energy: -390.668 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.764367 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -523.024680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.024680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.024680 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.429 local terms energy: -150.382981 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -501.315216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.315216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315216 (E_RNA) where: Base-Base interactions energy: -356.504 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.886 local terms energy: -143.925332 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -503.391956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.391956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.391956 (E_RNA) where: Base-Base interactions energy: -354.677 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.114 local terms energy: -148.600748 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -456.284433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.284433 (E_RNA) where: Base-Base interactions energy: -328.702 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.272 local terms energy: -127.309660 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -346.160764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.160764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.160764 (E_RNA) where: Base-Base interactions energy: -230.303 where: short stacking energy: -100.661 Base-Backbone interact. energy: -0.387 local terms energy: -115.470077 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -322.922487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.922487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.922487 (E_RNA) where: Base-Base interactions energy: -208.989 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.786 local terms energy: -113.146836 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -20.207 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -199.100881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.100881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.100881 (E_RNA) where: Base-Base interactions energy: -94.742 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.448 local terms energy: -103.911332 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -11.201 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -158.218691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.218691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.218691 (E_RNA) where: Base-Base interactions energy: -70.801 where: short stacking energy: -36.723 Base-Backbone interact. energy: -0.621 local terms energy: -87.504247 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -117.189127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.189127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.189127 (E_RNA) where: Base-Base interactions energy: -32.939 where: short stacking energy: -24.522 Base-Backbone interact. energy: -0.369 local terms energy: -83.881081 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: 5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -535.953329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953329 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.019 local terms energy: -158.197944 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -24.601 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: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -546.899064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899064 (E_RNA) where: Base-Base interactions energy: -384.165 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.001 local terms energy: -162.733119 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -24.860 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -492.995476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.995476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.995476 (E_RNA) where: Base-Base interactions energy: -346.933 where: short stacking energy: -139.641 Base-Backbone interact. energy: 1.549 local terms energy: -147.612009 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.994 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -477.359736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359736 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -121.856 Base-Backbone interact. energy: 0.769 local terms energy: -144.821264 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -442.122133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.122133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.122133 (E_RNA) where: Base-Base interactions energy: -308.454 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.586 local terms energy: -133.082635 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -336.586371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.586371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.586371 (E_RNA) where: Base-Base interactions energy: -228.703 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.178 local terms energy: -107.705657 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -20.937 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -321.637283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.637283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.637283 (E_RNA) where: Base-Base interactions energy: -208.190 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.845 local terms energy: -112.601913 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -18.712 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -166.899896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.899896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.899896 (E_RNA) where: Base-Base interactions energy: -65.975 where: short stacking energy: -40.376 Base-Backbone interact. energy: 1.740 local terms energy: -102.665710 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -137.887890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.887890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.887890 (E_RNA) where: Base-Base interactions energy: -44.093 where: short stacking energy: -27.658 Base-Backbone interact. energy: -1.244 local terms energy: -93.210997 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -125.247782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.247782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.247782 (E_RNA) where: Base-Base interactions energy: -45.818 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.460 local terms energy: -78.969414 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -526.909286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909286 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.010 local terms energy: -151.441114 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -553.980749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980749 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.002 local terms energy: -156.675191 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -538.697855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.697855 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.001 local terms energy: -160.594380 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -472.271195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.271195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.271195 (E_RNA) where: Base-Base interactions energy: -339.517 where: short stacking energy: -124.984 Base-Backbone interact. energy: -0.578 local terms energy: -132.175906 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -464.029706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.029706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.029706 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -119.196 Base-Backbone interact. energy: -1.002 local terms energy: -130.375282 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -342.823901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.823901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.823901 (E_RNA) where: Base-Base interactions energy: -219.255 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.540 local terms energy: -123.028830 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -26.047 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -329.857297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.857297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.857297 (E_RNA) where: Base-Base interactions energy: -228.495 where: short stacking energy: -93.220 Base-Backbone interact. energy: 1.997 local terms energy: -103.359134 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -145.695775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.695775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.695775 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -52.563 Base-Backbone interact. energy: -0.360 local terms energy: -90.519732 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -143.731791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.731791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.731791 (E_RNA) where: Base-Base interactions energy: -82.230 where: short stacking energy: -64.623 Base-Backbone interact. energy: 2.051 local terms energy: -65.829550 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -125.819645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.819645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.819645 (E_RNA) where: Base-Base interactions energy: -39.895 where: short stacking energy: -29.773 Base-Backbone interact. energy: 1.159 local terms energy: -87.083674 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -553.671450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671450 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.094 local terms energy: -164.981889 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -532.226019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.226019 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -146.951 Base-Backbone interact. energy: 0.948 local terms energy: -158.916391 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -539.541044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541044 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.521 local terms energy: -147.180959 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -448.340688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.340688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.340688 (E_RNA) where: Base-Base interactions energy: -304.301 where: short stacking energy: -126.561 Base-Backbone interact. energy: 0.805 local terms energy: -144.844890 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -36.901 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -451.233950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.233950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.233950 (E_RNA) where: Base-Base interactions energy: -324.392 where: short stacking energy: -121.907 Base-Backbone interact. energy: -0.028 local terms energy: -126.814609 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -29.056 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: 82 Temperature: 1.150000 Total energy: -321.900201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.900201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.900201 (E_RNA) where: Base-Base interactions energy: -195.592 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.337 local terms energy: -125.970604 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -309.948898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.948898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.948898 (E_RNA) where: Base-Base interactions energy: -211.031 where: short stacking energy: -99.308 Base-Backbone interact. energy: 2.063 local terms energy: -101.612778 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -155.012514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.012514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.012514 (E_RNA) where: Base-Base interactions energy: -71.044 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.971 local terms energy: -82.997999 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -131.120065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.120065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.120065 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -37.157 Base-Backbone interact. energy: 0.787 local terms energy: -69.542467 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -139.622941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.622941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.622941 (E_RNA) where: Base-Base interactions energy: -48.238 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.628 local terms energy: -90.757180 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -0.977 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -552.891022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.891022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.891022 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.006 local terms energy: -163.909981 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -537.819263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.819263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.819263 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.005 local terms energy: -156.843700 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -522.946802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.946802 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.012 local terms energy: -152.610605 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -488.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928566 (E_RNA) where: Base-Base interactions energy: -341.202 where: short stacking energy: -128.380 Base-Backbone interact. energy: -1.441 local terms energy: -146.285499 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -37.446 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -451.592389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.592389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.592389 (E_RNA) where: Base-Base interactions energy: -319.113 where: short stacking energy: -123.447 Base-Backbone interact. energy: -0.442 local terms energy: -132.036921 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -334.947113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947113 (E_RNA) where: Base-Base interactions energy: -216.047 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.275 local terms energy: -118.624901 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -21.173 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -321.284907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.284907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284907 (E_RNA) where: Base-Base interactions energy: -211.928 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.491 local terms energy: -108.865263 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -153.521450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.521450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.521450 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -53.553 Base-Backbone interact. energy: 0.518 local terms energy: -85.449479 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -131.617182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.617182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.617182 (E_RNA) where: Base-Base interactions energy: -34.963 where: short stacking energy: -28.306 Base-Backbone interact. energy: 1.191 local terms energy: -97.845774 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -118.043631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.043631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.043631 (E_RNA) where: Base-Base interactions energy: -36.591 where: short stacking energy: -27.967 Base-Backbone interact. energy: -0.570 local terms energy: -80.882525 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -533.314813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.314813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.314813 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.195 local terms energy: -151.218414 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -552.154607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.154607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154607 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.003 local terms energy: -161.913038 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -23.465 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -520.569467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.569467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.569467 (E_RNA) where: Base-Base interactions energy: -364.836 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.002 local terms energy: -155.731593 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -479.052812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.052812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.052812 (E_RNA) where: Base-Base interactions energy: -340.566 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.589 local terms energy: -137.898469 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -467.422226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.422226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.422226 (E_RNA) where: Base-Base interactions energy: -338.177 where: short stacking energy: -126.327 Base-Backbone interact. energy: 2.346 local terms energy: -131.591487 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -351.799153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.799153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.799153 (E_RNA) where: Base-Base interactions energy: -227.601 where: short stacking energy: -118.028 Base-Backbone interact. energy: 0.465 local terms energy: -124.663042 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -344.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.978477 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -107.894 Base-Backbone interact. energy: -0.934 local terms energy: -109.949621 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -220.075348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.075348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.075348 (E_RNA) where: Base-Base interactions energy: -137.435 where: short stacking energy: -59.561 Base-Backbone interact. energy: -1.375 local terms energy: -81.264800 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -130.791992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.791992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.791992 (E_RNA) where: Base-Base interactions energy: -34.973 where: short stacking energy: -26.713 Base-Backbone interact. energy: -0.259 local terms energy: -95.559673 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -117.854032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.854032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.854032 (E_RNA) where: Base-Base interactions energy: -39.965 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.820 local terms energy: -77.068433 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -533.462599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.462599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.462599 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.007 local terms energy: -159.797552 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -542.711276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.711276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711276 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.002 local terms energy: -154.077001 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.159 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -522.279828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.279828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.279828 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.021 local terms energy: -141.090826 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -485.334810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.334810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.334810 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -127.436 Base-Backbone interact. energy: 0.282 local terms energy: -144.712260 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -474.143998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.143998 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.024 local terms energy: -138.504308 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -37.954 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -356.616794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.616794 (E_RNA) where: Base-Base interactions energy: -249.333 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.400 local terms energy: -106.883829 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -316.217747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.217747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.217747 (E_RNA) where: Base-Base interactions energy: -203.161 where: short stacking energy: -92.149 Base-Backbone interact. energy: 1.562 local terms energy: -114.618200 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -198.053242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.053242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.053242 (E_RNA) where: Base-Base interactions energy: -97.025 where: short stacking energy: -43.551 Base-Backbone interact. energy: -0.268 local terms energy: -100.760494 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -9.714 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: 85 Temperature: 1.300000 Total energy: -136.424909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.424909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.424909 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.387 local terms energy: -102.025834 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -134.385885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.385885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.385885 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -37.266 Base-Backbone interact. energy: -0.502 local terms energy: -78.117529 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -553.941791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941791 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.002 local terms energy: -156.815562 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -519.187584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.187584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187584 (E_RNA) where: Base-Base interactions energy: -360.177 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.005 local terms energy: -159.005175 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -532.009357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.009357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.009357 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.022 local terms energy: -149.186683 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.374 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -493.680109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.680109 (E_RNA) where: Base-Base interactions energy: -352.937 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.108 local terms energy: -140.635150 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -458.575552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.575552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575552 (E_RNA) where: Base-Base interactions energy: -328.007 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.892 local terms energy: -129.676846 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -356.909192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.909192 (E_RNA) where: Base-Base interactions energy: -245.926 where: short stacking energy: -103.294 Base-Backbone interact. energy: 1.798 local terms energy: -112.780608 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -326.959050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.959050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.959050 (E_RNA) where: Base-Base interactions energy: -210.395 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.884 local terms energy: -115.680164 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -25.953 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -200.592410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.592410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.592410 (E_RNA) where: Base-Base interactions energy: -110.031 where: short stacking energy: -49.732 Base-Backbone interact. energy: -0.562 local terms energy: -89.999402 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -1.714 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: 86 Temperature: 1.300000 Total energy: -123.751529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.751529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.751529 (E_RNA) where: Base-Base interactions energy: -41.269 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.415 local terms energy: -82.066945 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: 3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -128.515837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515837 (E_RNA) where: Base-Base interactions energy: -50.825 where: short stacking energy: -35.928 Base-Backbone interact. energy: -1.162 local terms energy: -76.528973 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -2.345 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -555.664595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.664595 (E_RNA) where: Base-Base interactions energy: -389.153 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.002 local terms energy: -166.509798 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -527.211480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211480 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.001 local terms energy: -154.967020 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -528.133302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.133302 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.020 local terms energy: -148.012045 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -481.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.289622 (E_RNA) where: Base-Base interactions energy: -341.055 where: short stacking energy: -129.762 Base-Backbone interact. energy: 0.761 local terms energy: -140.995802 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.491 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -450.847724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.847724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.847724 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.125 local terms energy: -133.825965 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -355.867276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.867276 (E_RNA) where: Base-Base interactions energy: -235.619 where: short stacking energy: -105.103 Base-Backbone interact. energy: -1.038 local terms energy: -120.314968 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -299.784362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.784362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.784362 (E_RNA) where: Base-Base interactions energy: -195.668 where: short stacking energy: -82.873 Base-Backbone interact. energy: -0.314 local terms energy: -103.802446 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -192.356079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.356079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.356079 (E_RNA) where: Base-Base interactions energy: -104.987 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.514 local terms energy: -88.983559 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -131.226181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.226181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.226181 (E_RNA) where: Base-Base interactions energy: -50.616 where: short stacking energy: -34.078 Base-Backbone interact. energy: 1.723 local terms energy: -83.748350 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -117.516572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.516572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.516572 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.257 local terms energy: -80.597243 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -547.942801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942801 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.001 local terms energy: -155.075132 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -530.037512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.037512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037512 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.439 local terms energy: -164.483995 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -536.351724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.351724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.351724 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.003 local terms energy: -151.620697 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -485.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.402476 (E_RNA) where: Base-Base interactions energy: -330.564 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.797 local terms energy: -154.041470 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -427.206702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.206702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.206702 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -110.853 Base-Backbone interact. energy: 0.192 local terms energy: -134.440020 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -374.856822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.856822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.856822 (E_RNA) where: Base-Base interactions energy: -245.979 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.636 local terms energy: -128.241316 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -24.723 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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -328.023659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023659 (E_RNA) where: Base-Base interactions energy: -216.631 where: short stacking energy: -100.567 Base-Backbone interact. energy: -0.012 local terms energy: -111.380103 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -28.106 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -198.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.743009 (E_RNA) where: Base-Base interactions energy: -108.988 where: short stacking energy: -50.115 Base-Backbone interact. energy: 0.346 local terms energy: -90.101263 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -131.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.306038 (E_RNA) where: Base-Base interactions energy: -41.879 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.186 local terms energy: -89.749382 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -116.817402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817402 (E_RNA) where: Base-Base interactions energy: -34.256 where: short stacking energy: -29.060 Base-Backbone interact. energy: 0.670 local terms energy: -83.231173 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: 1.716 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -549.103539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103539 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.001 local terms energy: -160.441502 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -551.972110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.972110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972110 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.003 local terms energy: -159.386289 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -52.521 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: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -514.220697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220697 (E_RNA) where: Base-Base interactions energy: -358.735 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.475 local terms energy: -155.011240 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -492.231729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.231729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231729 (E_RNA) where: Base-Base interactions energy: -351.055 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.719 local terms energy: -140.457809 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -439.313193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.313193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.313193 (E_RNA) where: Base-Base interactions energy: -300.695 where: short stacking energy: -118.620 Base-Backbone interact. energy: -0.308 local terms energy: -138.309898 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -411.279945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.279945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.279945 (E_RNA) where: Base-Base interactions energy: -289.781 where: short stacking energy: -114.620 Base-Backbone interact. energy: 0.280 local terms energy: -122.453901 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -333.345147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.345147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.345147 (E_RNA) where: Base-Base interactions energy: -214.729 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.338 local terms energy: -118.277603 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -27.153 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -145.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.989784 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -43.020 Base-Backbone interact. energy: -0.620 local terms energy: -80.720960 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -13.739 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: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -131.528128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.528128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.528128 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.311 local terms energy: -82.560838 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -137.521165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.521165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.521165 (E_RNA) where: Base-Base interactions energy: -56.204 where: short stacking energy: -33.515 Base-Backbone interact. energy: -0.371 local terms energy: -80.946473 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -552.896526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896526 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.239 local terms energy: -160.612401 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -545.551774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551774 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.518 local terms energy: -153.768313 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -516.648861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.648861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.648861 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.002 local terms energy: -159.594735 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -43.218 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -487.673890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.673890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.673890 (E_RNA) where: Base-Base interactions energy: -345.387 where: short stacking energy: -135.711 Base-Backbone interact. energy: -1.989 local terms energy: -140.298452 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -447.979775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.979775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.979775 (E_RNA) where: Base-Base interactions energy: -322.733 where: short stacking energy: -126.222 Base-Backbone interact. energy: 1.086 local terms energy: -126.333104 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -35.333 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -410.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.274413 (E_RNA) where: Base-Base interactions energy: -286.291 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.300 local terms energy: -123.683377 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -316.921453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.921453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.921453 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.468 local terms energy: -114.878101 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -175.876016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.876016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.876016 (E_RNA) where: Base-Base interactions energy: -88.966 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.327 local terms energy: -86.582800 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -134.392745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.392745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.392745 (E_RNA) where: Base-Base interactions energy: -55.226 where: short stacking energy: -36.114 Base-Backbone interact. energy: 2.265 local terms energy: -81.432097 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -3.323 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -127.945946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.945946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.945946 (E_RNA) where: Base-Base interactions energy: -52.408 where: short stacking energy: -38.195 Base-Backbone interact. energy: -1.148 local terms energy: -74.390784 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -0.171 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: 91 Temperature: 0.900000 Total energy: -557.511219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511219 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.000 local terms energy: -166.882561 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -529.763088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.763088 (E_RNA) where: Base-Base interactions energy: -375.505 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.019 local terms energy: -154.239059 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -518.785289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.785289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.785289 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.005 local terms energy: -146.979159 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -473.548226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548226 (E_RNA) where: Base-Base interactions energy: -335.783 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.718 local terms energy: -137.048036 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.285 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -444.539962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.539962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.539962 (E_RNA) where: Base-Base interactions energy: -308.757 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.514 local terms energy: -135.268584 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.442 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -406.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.400294 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.758 local terms energy: -135.327091 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -313.126599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.126599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.126599 (E_RNA) where: Base-Base interactions energy: -185.118 where: short stacking energy: -80.262 Base-Backbone interact. energy: 0.482 local terms energy: -129.015880 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -218.733025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.733025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.733025 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -63.758 Base-Backbone interact. energy: 0.670 local terms energy: -99.894764 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -13.159 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -127.953204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.953204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.953204 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -31.402 Base-Backbone interact. energy: -3.072 local terms energy: -74.209320 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -125.099766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.099766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.099766 (E_RNA) where: Base-Base interactions energy: -44.699 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.191 local terms energy: -80.210118 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: 6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -551.273068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273068 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.077 local terms energy: -160.868755 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -532.762091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762091 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.001 local terms energy: -157.821756 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -515.532795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.532795 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.403 local terms energy: -144.432184 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -472.454367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.454367 (E_RNA) where: Base-Base interactions energy: -332.727 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.619 local terms energy: -139.108329 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.096 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -429.111641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.111641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.111641 (E_RNA) where: Base-Base interactions energy: -293.547 where: short stacking energy: -120.450 Base-Backbone interact. energy: 0.571 local terms energy: -136.135191 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -403.866546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.866546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.866546 (E_RNA) where: Base-Base interactions energy: -283.538 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.284 local terms energy: -120.045188 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -32.052 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -320.964142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.964142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.964142 (E_RNA) where: Base-Base interactions energy: -196.848 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.323 local terms energy: -123.793018 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -22.463 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -242.937354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.937354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.937354 (E_RNA) where: Base-Base interactions energy: -157.778 where: short stacking energy: -61.752 Base-Backbone interact. energy: -1.214 local terms energy: -83.945060 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -8.936 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -131.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.569553 (E_RNA) where: Base-Base interactions energy: -50.800 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.943 local terms energy: -79.826918 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -121.518496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.518496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.518496 (E_RNA) where: Base-Base interactions energy: -53.584 where: short stacking energy: -37.279 Base-Backbone interact. energy: -1.607 local terms energy: -66.327774 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -547.314655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314655 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.014 local terms energy: -159.409484 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -539.553805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553805 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.042 local terms energy: -157.153694 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -551.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291222 (E_RNA) where: Base-Base interactions energy: -393.377 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.619 local terms energy: -157.295458 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.785 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -493.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.450664 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -134.746 Base-Backbone interact. energy: -0.842 local terms energy: -139.896729 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -431.633434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.633434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.633434 (E_RNA) where: Base-Base interactions energy: -299.062 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.206 local terms energy: -132.365357 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -406.431640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.431640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.431640 (E_RNA) where: Base-Base interactions energy: -274.147 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.822 local terms energy: -131.462601 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -309.266024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.266024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.266024 (E_RNA) where: Base-Base interactions energy: -184.787 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.855 local terms energy: -123.963665 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -253.818336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.818336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.818336 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.799 local terms energy: -101.361162 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -19.636 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: 93 Temperature: 1.300000 Total energy: -163.648408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.648408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.648408 (E_RNA) where: Base-Base interactions energy: -105.262 where: short stacking energy: -41.121 Base-Backbone interact. energy: 3.201 local terms energy: -61.587729 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -4.894 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -122.990618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.990618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.990618 (E_RNA) where: Base-Base interactions energy: -58.619 where: short stacking energy: -33.016 Base-Backbone interact. energy: -1.170 local terms energy: -63.505624 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: 5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -553.847485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847485 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.003 local terms energy: -156.384809 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -544.524975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.524975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.524975 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.005 local terms energy: -153.179589 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -536.720173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.720173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.720173 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.006 local terms energy: -151.521613 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -481.664058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.664058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.664058 (E_RNA) where: Base-Base interactions energy: -331.058 where: short stacking energy: -127.124 Base-Backbone interact. energy: -1.031 local terms energy: -149.574675 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -447.496544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.496544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.496544 (E_RNA) where: Base-Base interactions energy: -308.904 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.715 local terms energy: -137.877396 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -38.005 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: 94 Temperature: 1.150000 Total energy: -408.724327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.724327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.724327 (E_RNA) where: Base-Base interactions energy: -290.907 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.188 local terms energy: -117.629314 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -323.803297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.803297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.803297 (E_RNA) where: Base-Base interactions energy: -204.905 where: short stacking energy: -93.343 Base-Backbone interact. energy: 0.490 local terms energy: -119.388074 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -259.320630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.320630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.320630 (E_RNA) where: Base-Base interactions energy: -154.742 where: short stacking energy: -78.432 Base-Backbone interact. energy: 0.239 local terms energy: -104.818222 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -136.436334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.436334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.436334 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -35.867 Base-Backbone interact. energy: -1.196 local terms energy: -86.562901 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -182.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.352461 (E_RNA) where: Base-Base interactions energy: -102.448 where: short stacking energy: -47.144 Base-Backbone interact. energy: 0.873 local terms energy: -80.777396 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -554.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240007 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.044 local terms energy: -162.063800 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.837 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -554.390240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390240 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.007 local terms energy: -160.707802 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.778 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -535.267471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267471 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.126 local terms energy: -150.010380 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.137 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: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -476.619652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.619652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.619652 (E_RNA) where: Base-Base interactions energy: -329.722 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.054 local terms energy: -146.951625 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -440.559808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.559808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.559808 (E_RNA) where: Base-Base interactions energy: -302.724 where: short stacking energy: -129.112 Base-Backbone interact. energy: 0.304 local terms energy: -138.140261 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -411.483244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.483244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.483244 (E_RNA) where: Base-Base interactions energy: -274.961 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.382 local terms energy: -136.140786 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -259.373328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.373328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.373328 (E_RNA) where: Base-Base interactions energy: -161.117 where: short stacking energy: -68.482 Base-Backbone interact. energy: 0.664 local terms energy: -98.920675 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -12.813 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -158.157475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.157475 (E_RNA) where: Base-Base interactions energy: -56.809 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.167 local terms energy: -101.181501 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -250.168355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.168355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.168355 (E_RNA) where: Base-Base interactions energy: -159.888 where: short stacking energy: -65.262 Base-Backbone interact. energy: -0.541 local terms energy: -89.739415 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -15.461 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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -176.086633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.086633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.086633 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.361 local terms energy: -84.947448 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -543.761281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.761281 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.044 local terms energy: -161.199107 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -542.980414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.980414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.980414 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.213 local terms energy: -150.844390 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -533.914973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.914973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914973 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.072 local terms energy: -152.005322 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -492.919596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.919596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.919596 (E_RNA) where: Base-Base interactions energy: -354.745 where: short stacking energy: -141.507 Base-Backbone interact. energy: 1.227 local terms energy: -139.401699 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -442.588305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588305 (E_RNA) where: Base-Base interactions energy: -311.369 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.239 local terms energy: -130.980670 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.263 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -426.224294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.224294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.224294 (E_RNA) where: Base-Base interactions energy: -293.225 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.349 local terms energy: -132.650391 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -256.486390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.486390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.486390 (E_RNA) where: Base-Base interactions energy: -152.826 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.028 local terms energy: -106.506689 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -129.145937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.145937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.145937 (E_RNA) where: Base-Base interactions energy: -52.032 where: short stacking energy: -23.735 Base-Backbone interact. energy: 2.166 local terms energy: -79.279795 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: 5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -237.618614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.618614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.618614 (E_RNA) where: Base-Base interactions energy: -136.885 where: short stacking energy: -62.537 Base-Backbone interact. energy: 0.488 local terms energy: -101.221417 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -156.129663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.129663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.129663 (E_RNA) where: Base-Base interactions energy: -67.755 where: short stacking energy: -36.317 Base-Backbone interact. energy: 0.869 local terms energy: -89.243552 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -542.868493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.868493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.868493 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.076 local terms energy: -156.687841 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -43.561 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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -543.526777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.526777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526777 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.002 local terms energy: -154.115739 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -544.989043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.989043 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.001 local terms energy: -151.468430 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.955 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: 97 Temperature: 1.050000 Total energy: -477.513069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.513069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.513069 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.546 local terms energy: -143.807616 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.982 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -454.373210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.373210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.373210 (E_RNA) where: Base-Base interactions energy: -325.267 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.956 local terms energy: -128.230062 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -428.722511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.722511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.722511 (E_RNA) where: Base-Base interactions energy: -300.096 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.357 local terms energy: -128.269634 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -33.983 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -298.830294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.830294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830294 (E_RNA) where: Base-Base interactions energy: -200.723 where: short stacking energy: -81.744 Base-Backbone interact. energy: 2.092 local terms energy: -100.199233 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -288.880392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.880392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.880392 (E_RNA) where: Base-Base interactions energy: -193.586 where: short stacking energy: -77.132 Base-Backbone interact. energy: 1.526 local terms energy: -96.821179 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -136.555194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.555194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.555194 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -35.982 Base-Backbone interact. energy: 5.437 local terms energy: -94.500825 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -120.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.033539 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -31.158 Base-Backbone interact. energy: 0.230 local terms energy: -89.104669 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -557.287549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.287549 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.041 local terms energy: -158.990711 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -535.269457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269457 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.001 local terms energy: -156.593383 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -541.605820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605820 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.503 local terms energy: -156.275739 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -482.732143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.732143 (E_RNA) where: Base-Base interactions energy: -341.973 where: short stacking energy: -125.853 Base-Backbone interact. energy: 0.232 local terms energy: -140.990875 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -463.376853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.376853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.376853 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.763 local terms energy: -132.284588 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -414.278971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.278971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.278971 (E_RNA) where: Base-Base interactions energy: -283.852 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.237 local terms energy: -130.190498 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -316.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.562093 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.518 local terms energy: -118.575756 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -310.810764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.810764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.810764 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.383 local terms energy: -107.630705 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -197.365438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.365438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.365438 (E_RNA) where: Base-Base interactions energy: -113.202 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.445 local terms energy: -83.718535 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -124.073276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.073276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.073276 (E_RNA) where: Base-Base interactions energy: -35.416 where: short stacking energy: -29.629 Base-Backbone interact. energy: -0.213 local terms energy: -88.443874 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -552.830976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830976 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.000 local terms energy: -160.497433 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -47.891 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: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -540.022927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.022927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022927 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.208 local terms energy: -161.564714 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -534.181002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.181002 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.015 local terms energy: -156.015453 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.806 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -473.043148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.043148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.043148 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -130.444 Base-Backbone interact. energy: -1.033 local terms energy: -135.419250 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -454.591758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.591758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.591758 (E_RNA) where: Base-Base interactions energy: -321.841 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.486 local terms energy: -132.264571 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -32.067 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -420.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.553539 (E_RNA) where: Base-Base interactions energy: -289.779 where: short stacking energy: -109.633 Base-Backbone interact. energy: 0.752 local terms energy: -131.527099 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -321.056144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.056144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.056144 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -91.748 Base-Backbone interact. energy: -0.729 local terms energy: -112.459454 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -29.460 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -346.566604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.566604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.566604 (E_RNA) where: Base-Base interactions energy: -217.887 where: short stacking energy: -85.849 Base-Backbone interact. energy: 0.025 local terms energy: -128.704838 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -24.997 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: 99 Temperature: 1.300000 Total energy: -243.418387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.418387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.418387 (E_RNA) where: Base-Base interactions energy: -148.357 where: short stacking energy: -65.507 Base-Backbone interact. energy: -0.469 local terms energy: -94.592216 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -7.448 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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -125.239427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.239427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.239427 (E_RNA) where: Base-Base interactions energy: -43.781 where: short stacking energy: -28.773 Base-Backbone interact. energy: -1.758 local terms energy: -79.998539 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -557.525786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525786 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.000 local terms energy: -159.880493 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.000 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: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -534.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.686551 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.108 local terms energy: -153.541424 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -529.169355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.169355 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.299 local terms energy: -151.959652 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -442.332059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.332059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.332059 (E_RNA) where: Base-Base interactions energy: -305.391 where: short stacking energy: -117.485 Base-Backbone interact. energy: 1.385 local terms energy: -138.326335 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -35.707 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: 100 Temperature: 1.100000 Total energy: -430.203976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.203976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.203976 (E_RNA) where: Base-Base interactions energy: -294.215 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.645 local terms energy: -135.343526 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -428.836204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.836204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.836204 (E_RNA) where: Base-Base interactions energy: -296.342 where: short stacking energy: -109.963 Base-Backbone interact. energy: 0.853 local terms energy: -133.347184 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -32.426 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -383.168829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.168829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.168829 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -105.269 Base-Backbone interact. energy: 0.052 local terms energy: -125.987269 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -316.602271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.602271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.602271 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -86.850 Base-Backbone interact. energy: -0.451 local terms energy: -119.035284 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -251.256517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.256517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.256517 (E_RNA) where: Base-Base interactions energy: -155.999 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.041 local terms energy: -95.217276 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -19.275 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -121.673046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.673046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.673046 (E_RNA) where: Base-Base interactions energy: -46.482 where: short stacking energy: -25.569 Base-Backbone interact. energy: -1.347 local terms energy: -73.844045 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -8.131 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -560.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595205 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.044 local terms energy: -167.461534 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -537.050224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.050224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050224 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -150.353 Base-Backbone interact. energy: 0.169 local terms energy: -159.115040 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -537.649978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.649978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.649978 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.000 local terms energy: -150.298682 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -453.182912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.182912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182912 (E_RNA) where: Base-Base interactions energy: -322.814 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.129 local terms energy: -130.239695 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -436.929130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.929130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.929130 (E_RNA) where: Base-Base interactions energy: -301.443 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.916 local terms energy: -134.569603 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -30.245 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -474.875913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.875913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875913 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -131.998 Base-Backbone interact. energy: -0.297 local terms energy: -130.984158 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -353.205636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.205636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.205636 (E_RNA) where: Base-Base interactions energy: -245.823 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.053 local terms energy: -107.328874 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -25.883 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -322.793354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.793354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793354 (E_RNA) where: Base-Base interactions energy: -211.999 where: short stacking energy: -79.203 Base-Backbone interact. energy: -0.183 local terms energy: -110.611639 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -13.051 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -269.505366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.505366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.505366 (E_RNA) where: Base-Base interactions energy: -169.689 where: short stacking energy: -54.828 Base-Backbone interact. energy: 0.035 local terms energy: -99.851023 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -119.524020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.524020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.524020 (E_RNA) where: Base-Base interactions energy: -25.080 where: short stacking energy: -18.881 Base-Backbone interact. energy: -0.377 local terms energy: -94.642922 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -542.463355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463355 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.013 local terms energy: -160.674681 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.695 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: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -541.005117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.005117 (E_RNA) where: Base-Base interactions energy: -383.479 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.463 local terms energy: -157.062534 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -17.843 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: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -534.520743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.520743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.520743 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.004 local terms energy: -151.856548 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -462.531381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.531381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.531381 (E_RNA) where: Base-Base interactions energy: -324.290 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.828 local terms energy: -137.413193 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -449.590956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590956 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.477 local terms energy: -124.781807 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -434.276176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.276176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.276176 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -111.875 Base-Backbone interact. energy: -0.750 local terms energy: -129.867150 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -371.899389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.899389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899389 (E_RNA) where: Base-Base interactions energy: -243.905 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.030 local terms energy: -127.964720 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -27.701 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: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -336.003645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.003645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.003645 (E_RNA) where: Base-Base interactions energy: -224.151 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.039 local terms energy: -111.813778 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -247.132000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.132000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.132000 (E_RNA) where: Base-Base interactions energy: -158.689 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.337 local terms energy: -88.106394 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -11.434 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -134.029983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.029983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.029983 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -33.977 Base-Backbone interact. energy: -0.508 local terms energy: -92.357987 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -0.215 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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -553.229407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.229407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229407 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.002 local terms energy: -158.728250 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -564.677662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677662 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.001 local terms energy: -169.573733 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -532.709511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.709511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709511 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.259 local terms energy: -151.377317 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -471.584973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.584973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.584973 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -133.763 Base-Backbone interact. energy: 0.068 local terms energy: -133.089558 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -450.475403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.475403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.475403 (E_RNA) where: Base-Base interactions energy: -327.530 where: short stacking energy: -125.591 Base-Backbone interact. energy: 0.008 local terms energy: -122.953887 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -38.131 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -414.962558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.962558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962558 (E_RNA) where: Base-Base interactions energy: -291.375 where: short stacking energy: -108.952 Base-Backbone interact. energy: 0.480 local terms energy: -124.470130 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -368.645304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.645304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.645304 (E_RNA) where: Base-Base interactions energy: -254.241 where: short stacking energy: -109.679 Base-Backbone interact. energy: 0.324 local terms energy: -114.728424 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -352.249406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.249406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.249406 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.142 local terms energy: -119.438136 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -19.484 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -212.753168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.753168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.753168 (E_RNA) where: Base-Base interactions energy: -111.311 where: short stacking energy: -52.005 Base-Backbone interact. energy: -0.497 local terms energy: -100.944873 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -139.012641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.012641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.012641 (E_RNA) where: Base-Base interactions energy: -58.655 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.318 local terms energy: -80.039483 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -554.827454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827454 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.123 local terms energy: -164.541081 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -548.462831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.462831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.462831 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.001 local terms energy: -168.070246 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -537.924106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.924106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924106 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.026 local terms energy: -160.604357 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -460.411854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.411854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.411854 (E_RNA) where: Base-Base interactions energy: -318.760 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.471 local terms energy: -141.180696 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.985 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -445.188800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.188800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.188800 (E_RNA) where: Base-Base interactions energy: -313.207 where: short stacking energy: -120.528 Base-Backbone interact. energy: 0.571 local terms energy: -132.553531 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.254 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -401.079243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.079243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.079243 (E_RNA) where: Base-Base interactions energy: -278.493 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.245 local terms energy: -122.341458 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -26.265 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -375.426518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.426518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.426518 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.227 local terms energy: -130.504509 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -343.784821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784821 (E_RNA) where: Base-Base interactions energy: -240.409 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.482 local terms energy: -102.893759 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -244.744108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.744108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.744108 (E_RNA) where: Base-Base interactions energy: -151.041 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.176 local terms energy: -93.527774 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -126.746763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.746763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.746763 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -28.668 Base-Backbone interact. energy: -0.206 local terms energy: -87.309762 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -569.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393663 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.001 local terms energy: -166.857168 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -541.279900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.279900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.279900 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.239 local terms energy: -157.295700 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -550.346198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.346198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346198 (E_RNA) where: Base-Base interactions energy: -383.812 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.045 local terms energy: -166.489669 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.473 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -480.388394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388394 (E_RNA) where: Base-Base interactions energy: -344.168 where: short stacking energy: -129.300 Base-Backbone interact. energy: 1.836 local terms energy: -138.056544 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -460.883702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.883702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.883702 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.620 local terms energy: -135.574096 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -15.456 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -388.598348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.598348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.598348 (E_RNA) where: Base-Base interactions energy: -266.626 where: short stacking energy: -107.076 Base-Backbone interact. energy: 0.429 local terms energy: -122.716590 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -408.369140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.369140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.369140 (E_RNA) where: Base-Base interactions energy: -282.228 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.782 local terms energy: -125.358863 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -360.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835418 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.016 local terms energy: -130.446820 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -205.848825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.848825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.848825 (E_RNA) where: Base-Base interactions energy: -95.914 where: short stacking energy: -53.752 Base-Backbone interact. energy: -0.350 local terms energy: -111.209110 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -145.834602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.834602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.834602 (E_RNA) where: Base-Base interactions energy: -59.459 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.542 local terms energy: -85.833510 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -0.061 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -559.717670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717670 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.062 local terms energy: -160.134942 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -549.941841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941841 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.112 local terms energy: -164.829974 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.006 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -545.408818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408818 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.005 local terms energy: -159.750909 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -447.982462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.982462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.982462 (E_RNA) where: Base-Base interactions energy: -309.269 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.521 local terms energy: -138.192363 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -408.183012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.183012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.183012 (E_RNA) where: Base-Base interactions energy: -287.368 where: short stacking energy: -113.589 Base-Backbone interact. energy: -1.186 local terms energy: -119.629452 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -23.000 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -459.964352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964352 (E_RNA) where: Base-Base interactions energy: -328.685 where: short stacking energy: -127.889 Base-Backbone interact. energy: 3.089 local terms energy: -134.368036 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -37.146 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: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -369.966429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.966429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.966429 (E_RNA) where: Base-Base interactions energy: -248.896 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.002 local terms energy: -121.068349 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.481 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -465.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.123559 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -127.587 Base-Backbone interact. energy: 0.137 local terms energy: -140.894941 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -36.967 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -136.819012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.819012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.819012 (E_RNA) where: Base-Base interactions energy: -57.399 where: short stacking energy: -24.626 Base-Backbone interact. energy: -0.379 local terms energy: -79.041108 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: 10.197 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -158.011494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.011494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.011494 (E_RNA) where: Base-Base interactions energy: -73.949 where: short stacking energy: -55.571 Base-Backbone interact. energy: 3.716 local terms energy: -87.778392 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -552.813646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813646 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.002 local terms energy: -156.385308 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -543.376233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376233 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.001 local terms energy: -154.533516 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -45.748 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -533.301966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.301966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301966 (E_RNA) where: Base-Base interactions energy: -373.989 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.001 local terms energy: -159.311700 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -434.869560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.869560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.869560 (E_RNA) where: Base-Base interactions energy: -302.884 where: short stacking energy: -112.678 Base-Backbone interact. energy: -1.049 local terms energy: -130.936831 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -19.801 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -413.309309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.309309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.309309 (E_RNA) where: Base-Base interactions energy: -279.204 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.818 local terms energy: -133.503553 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -468.270482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.270482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.270482 (E_RNA) where: Base-Base interactions energy: -330.658 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.257 local terms energy: -137.355039 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -357.265416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.265416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.265416 (E_RNA) where: Base-Base interactions energy: -248.146 where: short stacking energy: -107.666 Base-Backbone interact. energy: -0.057 local terms energy: -109.061715 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -464.525572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.525572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.525572 (E_RNA) where: Base-Base interactions energy: -342.184 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.043 local terms energy: -122.298291 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -35.993 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -139.570823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.570823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.570823 (E_RNA) where: Base-Base interactions energy: -50.636 where: short stacking energy: -21.033 Base-Backbone interact. energy: -0.535 local terms energy: -88.399196 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -134.955064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.955064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.955064 (E_RNA) where: Base-Base interactions energy: -46.210 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.751 local terms energy: -87.994107 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -545.736700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.736700 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.004 local terms energy: -158.981119 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -544.258993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.258993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258993 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.004 local terms energy: -161.681246 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -544.957079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957079 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.003 local terms energy: -153.316688 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -455.778833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.778833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.778833 (E_RNA) where: Base-Base interactions energy: -333.763 where: short stacking energy: -122.731 Base-Backbone interact. energy: 3.503 local terms energy: -125.518508 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -29.097 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -463.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.221925 (E_RNA) where: Base-Base interactions energy: -321.082 where: short stacking energy: -131.298 Base-Backbone interact. energy: 1.410 local terms energy: -143.549943 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -408.172635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.172635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.172635 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -100.180 Base-Backbone interact. energy: -1.243 local terms energy: -126.407219 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -483.187310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.187310 (E_RNA) where: Base-Base interactions energy: -344.948 where: short stacking energy: -134.749 Base-Backbone interact. energy: 0.760 local terms energy: -138.999001 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -360.763317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.763317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.763317 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -101.134 Base-Backbone interact. energy: -0.003 local terms energy: -114.514894 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -27.340 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -129.871212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.871212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.871212 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -34.875 Base-Backbone interact. energy: 1.961 local terms energy: -86.304105 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -132.553608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.553608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.553608 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.146 local terms energy: -72.960591 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -557.166245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.166245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166245 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.002 local terms energy: -165.129093 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -552.819723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819723 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.239 local terms energy: -162.472824 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.773 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -538.949167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.949167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949167 (E_RNA) where: Base-Base interactions energy: -378.704 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.018 local terms energy: -160.226953 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -492.706073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706073 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.289 local terms energy: -144.293443 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -41.511 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -410.744142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.744142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.744142 (E_RNA) where: Base-Base interactions energy: -285.253 where: short stacking energy: -118.553 Base-Backbone interact. energy: 0.402 local terms energy: -125.892858 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -32.660 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -482.249149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.249149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.249149 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -146.566 Base-Backbone interact. energy: 0.553 local terms energy: -120.486352 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -38.999 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -390.992798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.992798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.992798 (E_RNA) where: Base-Base interactions energy: -270.117 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.426 local terms energy: -120.449438 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -27.065 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -342.296564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.296564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.296564 (E_RNA) where: Base-Base interactions energy: -232.948 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.321 local terms energy: -109.026936 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -24.267 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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -123.634687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.634687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.634687 (E_RNA) where: Base-Base interactions energy: -40.345 where: short stacking energy: -23.344 Base-Backbone interact. energy: -1.267 local terms energy: -82.023392 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -124.911244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.911244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.911244 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -33.484 Base-Backbone interact. energy: 0.590 local terms energy: -89.381528 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -556.275841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.275841 (E_RNA) where: Base-Base interactions energy: -391.222 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.000 local terms energy: -165.053263 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -549.145693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.145693 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.125 local terms energy: -157.233194 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -530.087459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.087459 (E_RNA) where: Base-Base interactions energy: -372.106 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.355 local terms energy: -157.626031 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -486.325193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.325193 (E_RNA) where: Base-Base interactions energy: -333.451 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.116 local terms energy: -152.757915 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -42.218 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: 110 Temperature: 1.100000 Total energy: -497.020906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.020906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.020906 (E_RNA) where: Base-Base interactions energy: -346.760 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.009 local terms energy: -150.252171 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -409.863419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.863419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863419 (E_RNA) where: Base-Base interactions energy: -298.835 where: short stacking energy: -108.660 Base-Backbone interact. energy: 3.657 local terms energy: -114.685380 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -424.895441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.895441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.895441 (E_RNA) where: Base-Base interactions energy: -300.469 where: short stacking energy: -122.854 Base-Backbone interact. energy: -0.144 local terms energy: -124.282585 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -376.544157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.544157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.544157 (E_RNA) where: Base-Base interactions energy: -258.341 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.251 local terms energy: -119.099997 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -141.083726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.083726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.083726 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.805 local terms energy: -71.842517 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: 1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -126.427104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.427104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.427104 (E_RNA) where: Base-Base interactions energy: -42.825 where: short stacking energy: -41.998 Base-Backbone interact. energy: -0.612 local terms energy: -84.177949 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -556.449650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449650 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.003 local terms energy: -156.585679 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -544.664421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.664421 (E_RNA) where: Base-Base interactions energy: -379.688 where: short stacking energy: -150.571 Base-Backbone interact. energy: 0.104 local terms energy: -165.080674 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.690 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -540.574368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.574368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574368 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.575 local terms energy: -153.649853 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -509.009914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.009914 (E_RNA) where: Base-Base interactions energy: -365.098 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.089 local terms energy: -143.822674 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -498.991025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.991025 (E_RNA) where: Base-Base interactions energy: -350.174 where: short stacking energy: -137.006 Base-Backbone interact. energy: 0.699 local terms energy: -149.515953 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -42.049 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -420.776580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.776580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.776580 (E_RNA) where: Base-Base interactions energy: -301.563 where: short stacking energy: -122.807 Base-Backbone interact. energy: 0.171 local terms energy: -119.383916 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -400.987486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.987486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.987486 (E_RNA) where: Base-Base interactions energy: -280.193 where: short stacking energy: -110.172 Base-Backbone interact. energy: 2.860 local terms energy: -123.654470 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -25.940 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -368.414078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.414078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.414078 (E_RNA) where: Base-Base interactions energy: -253.251 where: short stacking energy: -107.816 Base-Backbone interact. energy: -0.114 local terms energy: -115.048624 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -117.379970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.379970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.379970 (E_RNA) where: Base-Base interactions energy: -34.391 where: short stacking energy: -26.973 Base-Backbone interact. energy: -0.516 local terms energy: -82.710626 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: 9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -140.524481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.524481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.524481 (E_RNA) where: Base-Base interactions energy: -68.098 where: short stacking energy: -36.341 Base-Backbone interact. energy: 0.737 local terms energy: -73.163573 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: 0.135 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -562.730634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730634 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.011 local terms energy: -169.643501 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -542.795851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.795851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.795851 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.217 local terms energy: -156.547107 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -538.303061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303061 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.165 local terms energy: -166.552135 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -492.916018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.916018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.916018 (E_RNA) where: Base-Base interactions energy: -368.213 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.019 local terms energy: -124.683506 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -41.288 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -479.319936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.319936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319936 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -131.413 Base-Backbone interact. energy: 0.053 local terms energy: -151.486695 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -40.945 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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -431.551676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.551676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.551676 (E_RNA) where: Base-Base interactions energy: -297.407 where: short stacking energy: -117.736 Base-Backbone interact. energy: -1.336 local terms energy: -133.901277 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -380.664905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.664905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.664905 (E_RNA) where: Base-Base interactions energy: -272.685 where: short stacking energy: -105.536 Base-Backbone interact. energy: -0.727 local terms energy: -107.253193 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -30.384 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: 112 Temperature: 1.250000 Total energy: -429.123238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.123238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.123238 (E_RNA) where: Base-Base interactions energy: -301.818 where: short stacking energy: -112.731 Base-Backbone interact. energy: -1.289 local terms energy: -126.016107 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -34.524 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: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -145.787866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.787866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.787866 (E_RNA) where: Base-Base interactions energy: -67.343 where: short stacking energy: -31.141 Base-Backbone interact. energy: -1.180 local terms energy: -78.310853 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -130.243620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.243620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.243620 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -40.043 Base-Backbone interact. energy: -0.532 local terms energy: -88.106221 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -554.433428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.433428 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.001 local terms energy: -160.051835 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -552.684660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684660 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.692 local terms energy: -162.436938 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.498 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -528.542581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542581 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.053 local terms energy: -152.544366 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -45.837 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -505.052587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052587 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.033 local terms energy: -140.479807 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -459.959148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.959148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.959148 (E_RNA) where: Base-Base interactions energy: -320.531 where: short stacking energy: -137.198 Base-Backbone interact. energy: 0.770 local terms energy: -140.198586 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -440.009453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.009453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.009453 (E_RNA) where: Base-Base interactions energy: -316.546 where: short stacking energy: -117.403 Base-Backbone interact. energy: -0.312 local terms energy: -123.574276 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -394.735734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.735734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.735734 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.260 local terms energy: -135.394134 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.287 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -416.192544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.192544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.192544 (E_RNA) where: Base-Base interactions energy: -294.624 where: short stacking energy: -105.399 Base-Backbone interact. energy: -1.351 local terms energy: -120.216790 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -32.338 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: 113 Temperature: 1.300000 Total energy: -153.516530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.516530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.516530 (E_RNA) where: Base-Base interactions energy: -61.967 where: short stacking energy: -39.570 Base-Backbone interact. energy: -0.498 local terms energy: -91.050655 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -114.105542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.105542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.105542 (E_RNA) where: Base-Base interactions energy: -28.219 where: short stacking energy: -27.450 Base-Backbone interact. energy: 1.066 local terms energy: -86.952080 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: 1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -555.033157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033157 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.019 local terms energy: -162.720890 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -553.569830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569830 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.001 local terms energy: -152.473331 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -533.899032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899032 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.002 local terms energy: -146.751264 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -531.757287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.757287 (E_RNA) where: Base-Base interactions energy: -383.760 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.636 local terms energy: -147.361423 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -484.608086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608086 (E_RNA) where: Base-Base interactions energy: -336.445 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.597 local terms energy: -147.566436 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -421.661949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.661949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.661949 (E_RNA) where: Base-Base interactions energy: -294.646 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.888 local terms energy: -126.127188 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -424.905366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.905366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.905366 (E_RNA) where: Base-Base interactions energy: -298.959 where: short stacking energy: -117.372 Base-Backbone interact. energy: 0.246 local terms energy: -126.192486 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.597 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -402.005888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.005888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.005888 (E_RNA) where: Base-Base interactions energy: -278.041 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.025 local terms energy: -124.476410 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -150.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.135776 (E_RNA) where: Base-Base interactions energy: -75.813 where: short stacking energy: -42.113 Base-Backbone interact. energy: -0.841 local terms energy: -73.482417 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -10.149 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -127.541618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.541618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.541618 (E_RNA) where: Base-Base interactions energy: -35.926 where: short stacking energy: -28.234 Base-Backbone interact. energy: -1.124 local terms energy: -90.492220 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.845 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -554.501555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501555 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.003 local terms energy: -161.256597 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.374 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -547.884463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884463 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.295 local terms energy: -156.875452 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -522.512053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.512053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.512053 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.050 local terms energy: -149.686722 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -524.737300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.737300 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.061 local terms energy: -149.287572 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -533.904347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.904347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904347 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.001 local terms energy: -155.397602 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -420.368646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.368646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.368646 (E_RNA) where: Base-Base interactions energy: -298.462 where: short stacking energy: -116.125 Base-Backbone interact. energy: 1.087 local terms energy: -122.993336 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -14.187 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -402.901311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.901311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.901311 (E_RNA) where: Base-Base interactions energy: -287.342 where: short stacking energy: -106.186 Base-Backbone interact. energy: 0.219 local terms energy: -115.778056 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -25.178 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -395.116209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.116209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.116209 (E_RNA) where: Base-Base interactions energy: -276.021 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.389 local terms energy: -118.705974 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -30.354 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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -128.741869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.741869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.741869 (E_RNA) where: Base-Base interactions energy: -45.715 where: short stacking energy: -35.463 Base-Backbone interact. energy: 0.224 local terms energy: -83.397566 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -163.971938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.971938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.971938 (E_RNA) where: Base-Base interactions energy: -78.546 where: short stacking energy: -48.912 Base-Backbone interact. energy: -1.508 local terms energy: -83.917056 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -557.823410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823410 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.114 local terms energy: -161.585176 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -548.308787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308787 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.214 local terms energy: -155.740072 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -544.017476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.017476 (E_RNA) where: Base-Base interactions energy: -388.993 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.004 local terms energy: -155.363785 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.740 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: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -521.691973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.691973 (E_RNA) where: Base-Base interactions energy: -371.401 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.036 local terms energy: -150.254868 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -516.132237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132237 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.103 local terms energy: -149.769931 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -416.589915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.589915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.589915 (E_RNA) where: Base-Base interactions energy: -298.974 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.439 local terms energy: -117.176219 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -388.716822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.716822 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -105.266 Base-Backbone interact. energy: -0.186 local terms energy: -134.356082 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -396.202476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.202476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.202476 (E_RNA) where: Base-Base interactions energy: -296.364 where: short stacking energy: -112.505 Base-Backbone interact. energy: -0.515 local terms energy: -99.324217 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -27.432 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -137.024397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.024397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.024397 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.129 local terms energy: -98.890280 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -134.263522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.263522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.263522 (E_RNA) where: Base-Base interactions energy: -54.271 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.521 local terms energy: -79.472305 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -0.026 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: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -550.011274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011274 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.002 local terms energy: -159.624115 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.106 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -530.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.965505 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.024 local terms energy: -149.633704 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -542.214903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.214903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214903 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.011 local terms energy: -160.890414 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -533.920417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920417 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.240 local terms energy: -141.534949 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -49.270 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: 117 Temperature: 1.100000 Total energy: -510.954297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.954297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.954297 (E_RNA) where: Base-Base interactions energy: -363.481 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.004 local terms energy: -147.469430 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -418.346511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346511 (E_RNA) where: Base-Base interactions energy: -295.774 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.689 local terms energy: -121.883535 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -415.781481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.781481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.781481 (E_RNA) where: Base-Base interactions energy: -301.584 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.243 local terms energy: -113.954760 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -34.587 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -379.619764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619764 (E_RNA) where: Base-Base interactions energy: -263.285 where: short stacking energy: -95.429 Base-Backbone interact. energy: 0.205 local terms energy: -116.539378 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -146.634947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.634947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.634947 (E_RNA) where: Base-Base interactions energy: -73.705 where: short stacking energy: -36.633 Base-Backbone interact. energy: -1.354 local terms energy: -71.575215 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -148.213219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.213219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.213219 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -37.001 Base-Backbone interact. energy: -2.670 local terms energy: -79.218670 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -549.967816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.967816 (E_RNA) where: Base-Base interactions energy: -391.886 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.025 local terms energy: -158.057286 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -47.771 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: 118 Temperature: 0.950000 Total energy: -542.780320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.780320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780320 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.035 local terms energy: -157.130674 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -532.353198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.353198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353198 (E_RNA) where: Base-Base interactions energy: -375.212 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.000 local terms energy: -157.424020 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.137 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: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -526.733849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733849 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.092 local terms energy: -148.488818 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -514.138998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.138998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.138998 (E_RNA) where: Base-Base interactions energy: -377.499 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.049 local terms energy: -137.780016 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -445.761628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.761628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.761628 (E_RNA) where: Base-Base interactions energy: -310.049 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.275 local terms energy: -135.438027 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -404.671727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.671727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.671727 (E_RNA) where: Base-Base interactions energy: -287.212 where: short stacking energy: -111.169 Base-Backbone interact. energy: -0.401 local terms energy: -117.059507 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -336.897099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.897099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897099 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -88.969 Base-Backbone interact. energy: 1.851 local terms energy: -110.400140 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -142.218481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.218481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.218481 (E_RNA) where: Base-Base interactions energy: -59.513 where: short stacking energy: -33.978 Base-Backbone interact. energy: -1.610 local terms energy: -81.095788 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -5.034 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -138.909589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.909589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.909589 (E_RNA) where: Base-Base interactions energy: -54.383 where: short stacking energy: -35.896 Base-Backbone interact. energy: 2.890 local terms energy: -87.417045 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -560.322805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322805 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.001 local terms energy: -157.477061 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.937 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -549.466149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466149 (E_RNA) where: Base-Base interactions energy: -391.966 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.002 local terms energy: -157.498419 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -529.973067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973067 (E_RNA) where: Base-Base interactions energy: -369.747 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.041 local terms energy: -160.185405 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -44.774 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -533.826895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826895 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.006 local terms energy: -154.402934 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -515.406374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.406374 (E_RNA) where: Base-Base interactions energy: -372.009 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.213 local terms energy: -143.303937 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -443.489245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.489245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.489245 (E_RNA) where: Base-Base interactions energy: -304.161 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.413 local terms energy: -140.862083 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -390.415046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.415046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.415046 (E_RNA) where: Base-Base interactions energy: -263.999 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.349 local terms energy: -126.301909 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -310.197238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.197238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.197238 (E_RNA) where: Base-Base interactions energy: -192.732 where: short stacking energy: -83.448 Base-Backbone interact. energy: 0.372 local terms energy: -117.837487 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -129.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.560291 (E_RNA) where: Base-Base interactions energy: -45.540 where: short stacking energy: -36.142 Base-Backbone interact. energy: -0.276 local terms energy: -83.744471 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -13.594 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -121.769776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.769776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.769776 (E_RNA) where: Base-Base interactions energy: -30.601 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.187 local terms energy: -90.980976 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -546.646186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.646186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646186 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.129 local terms energy: -164.369573 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -551.557006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557006 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.002 local terms energy: -162.340276 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.518 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -553.777788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.777788 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.002 local terms energy: -161.776071 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -45.542 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -546.860388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.860388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860388 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.609337 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -522.190372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.190372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190372 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.302 local terms energy: -148.693259 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -461.681372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.681372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.681372 (E_RNA) where: Base-Base interactions energy: -329.722 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.048 local terms energy: -131.911403 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -390.209060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.209060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.209060 (E_RNA) where: Base-Base interactions energy: -274.009 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.943 local terms energy: -115.257261 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -298.664810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.664810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.664810 (E_RNA) where: Base-Base interactions energy: -190.459 where: short stacking energy: -86.296 Base-Backbone interact. energy: -1.137 local terms energy: -107.068321 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -139.399912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.399912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.399912 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.648 local terms energy: -106.750461 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -138.173918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.173918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.173918 (E_RNA) where: Base-Base interactions energy: -58.594 where: short stacking energy: -36.963 Base-Backbone interact. energy: -1.453 local terms energy: -78.148436 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -554.050022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.050022 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.322 local terms energy: -158.470256 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -547.623261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.623261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623261 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.126 local terms energy: -155.237290 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -541.367964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.367964 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.156 local terms energy: -157.856600 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -531.910831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910831 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.253 local terms energy: -153.322839 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -46.861 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -528.579756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579756 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.045 local terms energy: -151.418347 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -473.032776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.032776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032776 (E_RNA) where: Base-Base interactions energy: -323.378 where: short stacking energy: -129.261 Base-Backbone interact. energy: -1.003 local terms energy: -148.651812 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -408.236590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.236590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.236590 (E_RNA) where: Base-Base interactions energy: -281.313 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.414 local terms energy: -126.509071 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -29.242 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: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -268.464216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.464216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.464216 (E_RNA) where: Base-Base interactions energy: -166.396 where: short stacking energy: -66.054 Base-Backbone interact. energy: -0.619 local terms energy: -101.449037 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -140.407241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.407241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.407241 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -32.132 Base-Backbone interact. energy: -1.274 local terms energy: -95.403331 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -126.550814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.550814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.550814 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -30.014 Base-Backbone interact. energy: -1.792 local terms energy: -69.730065 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -6.618 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -553.700544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700544 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.003 local terms energy: -162.513017 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -550.959344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959344 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.003 local terms energy: -157.086576 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -48.108 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -540.648000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.648000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.648000 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.000 local terms energy: -157.149029 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -525.794146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.794146 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.001 local terms energy: -153.161797 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -523.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343167 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.235 local terms energy: -145.368885 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -484.159754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.159754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.159754 (E_RNA) where: Base-Base interactions energy: -346.955 where: short stacking energy: -138.180 Base-Backbone interact. energy: -0.102 local terms energy: -137.102696 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -41.412 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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -384.912113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.912113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.912113 (E_RNA) where: Base-Base interactions energy: -265.335 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.516 local terms energy: -119.061493 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -268.278557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.278557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.278557 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -63.989 Base-Backbone interact. energy: -0.220 local terms energy: -96.909993 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -135.768402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.768402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.768402 (E_RNA) where: Base-Base interactions energy: -59.213 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.353 local terms energy: -76.202867 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -122.702300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.702300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.702300 (E_RNA) where: Base-Base interactions energy: -53.064 where: short stacking energy: -41.567 Base-Backbone interact. energy: -1.974 local terms energy: -67.664317 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -545.612859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612859 (E_RNA) where: Base-Base interactions energy: -376.770 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.001 local terms energy: -168.841481 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -554.556973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556973 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.575 local terms energy: -162.481197 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.518 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -538.135727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.135727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135727 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -145.489 Base-Backbone interact. energy: 0.356 local terms energy: -160.975715 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -533.304131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304131 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.239 local terms energy: -152.304094 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -502.179526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.179526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.179526 (E_RNA) where: Base-Base interactions energy: -355.047 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.058 local terms energy: -147.074876 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.024 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -470.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.679693 (E_RNA) where: Base-Base interactions energy: -318.032 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.002 local terms energy: -152.645848 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -44.529 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -382.646640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.646640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.646640 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.770 local terms energy: -121.314362 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -22.665 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -271.816488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.816488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.816488 (E_RNA) where: Base-Base interactions energy: -174.125 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.106 local terms energy: -97.585011 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -14.006 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -144.175593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.175593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.175593 (E_RNA) where: Base-Base interactions energy: -47.624 where: short stacking energy: -44.043 Base-Backbone interact. energy: -0.313 local terms energy: -97.813448 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -119.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.662310 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.127 local terms energy: -72.072402 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -20.229 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -553.833454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833454 (E_RNA) where: Base-Base interactions energy: -390.936 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.041 local terms energy: -162.856233 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.194 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: 124 Temperature: 0.950000 Total energy: -566.422136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422136 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.293 local terms energy: -172.053764 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.747 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -534.646322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.646322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.646322 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.239 local terms energy: -155.359569 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -531.165881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.165881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165881 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.002 local terms energy: -153.389602 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -503.575936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.575936 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -141.406 Base-Backbone interact. energy: 1.656 local terms energy: -149.299730 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -486.132971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.132971 (E_RNA) where: Base-Base interactions energy: -348.312 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.585 local terms energy: -137.235080 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -400.463455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.463455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.463455 (E_RNA) where: Base-Base interactions energy: -281.204 where: short stacking energy: -103.808 Base-Backbone interact. energy: 1.184 local terms energy: -120.443140 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -27.024 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -289.389474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.389474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.389474 (E_RNA) where: Base-Base interactions energy: -175.211 where: short stacking energy: -85.080 Base-Backbone interact. energy: -0.251 local terms energy: -113.926814 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -127.359488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.359488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.359488 (E_RNA) where: Base-Base interactions energy: -33.140 where: short stacking energy: -30.675 Base-Backbone interact. energy: -0.537 local terms energy: -93.681633 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -123.925300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.925300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.925300 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.367 local terms energy: -83.678793 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -561.691219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691219 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.786 local terms energy: -161.154065 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -538.428036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.428036 (E_RNA) where: Base-Base interactions energy: -377.035 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.023 local terms energy: -161.370209 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -541.070847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070847 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.063 local terms energy: -151.705847 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.025 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -522.425711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.425711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.425711 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -153.156 Base-Backbone interact. energy: 0.337 local terms energy: -143.760402 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.318 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -513.406071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.406071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.406071 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.026 local terms energy: -147.398160 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -508.056766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.056766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.056766 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -141.309 Base-Backbone interact. energy: 1.370 local terms energy: -146.986375 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -390.348675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.348675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.348675 (E_RNA) where: Base-Base interactions energy: -268.776 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.296 local terms energy: -121.276833 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.433 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -307.136859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.136859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.136859 (E_RNA) where: Base-Base interactions energy: -193.673 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.193 local terms energy: -113.271168 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.154 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -131.575181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.575181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.575181 (E_RNA) where: Base-Base interactions energy: -53.417 where: short stacking energy: -43.525 Base-Backbone interact. energy: 1.148 local terms energy: -79.305382 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -2.031 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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -124.027597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.027597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.027597 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -32.059 Base-Backbone interact. energy: -0.725 local terms energy: -93.020449 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: 4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -546.678596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.678596 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.022 local terms energy: -165.376967 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -548.494606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.494606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494606 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.002 local terms energy: -162.424085 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -545.081546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.081546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.081546 (E_RNA) where: Base-Base interactions energy: -385.522 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.003 local terms energy: -159.870725 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -534.397814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.397814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397814 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.003 local terms energy: -151.818423 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.273 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -509.596642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.596642 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.470 local terms energy: -138.009851 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -45.121 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -501.934935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.934935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.934935 (E_RNA) where: Base-Base interactions energy: -369.027 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.012 local terms energy: -132.895247 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -413.976827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.976827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.976827 (E_RNA) where: Base-Base interactions energy: -283.338 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.661 local terms energy: -129.978395 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -320.139316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.139316 (E_RNA) where: Base-Base interactions energy: -207.860 where: short stacking energy: -92.776 Base-Backbone interact. energy: 0.665 local terms energy: -112.944375 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -23.257 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -190.175412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.175412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.175412 (E_RNA) where: Base-Base interactions energy: -109.387 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.353 local terms energy: -80.435725 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -5.197 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -122.779320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.779320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.779320 (E_RNA) where: Base-Base interactions energy: -43.221 where: short stacking energy: -31.157 Base-Backbone interact. energy: -1.796 local terms energy: -77.762021 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -555.212794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212794 (E_RNA) where: Base-Base interactions energy: -386.797 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.042 local terms energy: -168.373764 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.582 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -549.209258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209258 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.075 local terms energy: -157.920645 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.120 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -543.919087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919087 (E_RNA) where: Base-Base interactions energy: -388.054 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.001 local terms energy: -155.864063 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -541.160703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160703 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.005 local terms energy: -149.941837 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -512.098649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098649 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.005 local terms energy: -144.001907 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -489.614305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.614305 (E_RNA) where: Base-Base interactions energy: -343.824 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.101 local terms energy: -145.689452 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -388.332791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.332791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.332791 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -95.823 Base-Backbone interact. energy: 0.242 local terms energy: -130.934083 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -347.564910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.564910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.564910 (E_RNA) where: Base-Base interactions energy: -237.869 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.958 local terms energy: -108.738562 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -183.389450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.389450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.389450 (E_RNA) where: Base-Base interactions energy: -92.403 where: short stacking energy: -48.548 Base-Backbone interact. energy: -0.091 local terms energy: -90.895672 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -4.667 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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -124.197452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.197452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.197452 (E_RNA) where: Base-Base interactions energy: -42.796 where: short stacking energy: -24.519 Base-Backbone interact. energy: -0.481 local terms energy: -80.920762 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: 5.359 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -564.324046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324046 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.159 local terms energy: -163.695320 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -548.427942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.427942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.427942 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.157 local terms energy: -154.331285 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -546.844595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844595 (E_RNA) where: Base-Base interactions energy: -390.451 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.004 local terms energy: -156.389233 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -529.620472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.620472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620472 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.010 local terms energy: -158.164252 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -513.267812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.267812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.267812 (E_RNA) where: Base-Base interactions energy: -364.767 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.241 local terms energy: -148.259701 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -43.960 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: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -494.550076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.550076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.550076 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.284 local terms energy: -144.454649 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -393.821565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.821565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821565 (E_RNA) where: Base-Base interactions energy: -268.996 where: short stacking energy: -102.450 Base-Backbone interact. energy: 1.475 local terms energy: -126.299952 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -330.625026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.625026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.625026 (E_RNA) where: Base-Base interactions energy: -206.987 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.057 local terms energy: -123.665227 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -132.520684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.520684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.520684 (E_RNA) where: Base-Base interactions energy: -49.047 where: short stacking energy: -39.098 Base-Backbone interact. energy: 0.459 local terms energy: -83.933342 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -5.918 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -121.618942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.618942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.618942 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.760 local terms energy: -73.028362 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -556.059926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059926 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.241 local terms energy: -163.888156 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -543.965477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965477 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.113 local terms energy: -157.642749 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -548.817393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.817393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817393 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.001 local terms energy: -157.581677 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -524.347478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.347478 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.181 local terms energy: -153.685320 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -515.832314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.832314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.832314 (E_RNA) where: Base-Base interactions energy: -362.511 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.087 local terms energy: -154.440036 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -494.669552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.669552 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.104 local terms energy: -136.013051 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -398.927410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.927410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.927410 (E_RNA) where: Base-Base interactions energy: -264.460 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.579 local terms energy: -133.888857 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -28.036 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -317.260413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.260413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.260413 (E_RNA) where: Base-Base interactions energy: -204.715 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.047 local terms energy: -112.498611 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -144.580357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.580357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.580357 (E_RNA) where: Base-Base interactions energy: -63.560 where: short stacking energy: -39.899 Base-Backbone interact. energy: -0.338 local terms energy: -80.683067 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -127.369900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.369900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.369900 (E_RNA) where: Base-Base interactions energy: -55.762 where: short stacking energy: -41.390 Base-Backbone interact. energy: 2.034 local terms energy: -74.498011 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -556.944380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.944380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944380 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.001 local terms energy: -157.263501 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.735 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -556.584437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584437 (E_RNA) where: Base-Base interactions energy: -392.943 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.000 local terms energy: -163.641114 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -521.022662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.022662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.022662 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.008 local terms energy: -143.696807 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -519.122487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.122487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.122487 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.006 local terms energy: -164.322044 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -515.858164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.858164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858164 (E_RNA) where: Base-Base interactions energy: -372.184 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.083 local terms energy: -143.590446 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -477.245448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.245448 (E_RNA) where: Base-Base interactions energy: -347.064 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.027 local terms energy: -130.154948 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -41.054 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -396.066618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.066618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.066618 (E_RNA) where: Base-Base interactions energy: -267.300 where: short stacking energy: -105.245 Base-Backbone interact. energy: 1.836 local terms energy: -130.602797 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -31.065 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -356.930896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.930896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.930896 (E_RNA) where: Base-Base interactions energy: -234.095 where: short stacking energy: -102.144 Base-Backbone interact. energy: 0.570 local terms energy: -123.405597 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -140.312600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.312600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.312600 (E_RNA) where: Base-Base interactions energy: -73.171 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.165 local terms energy: -66.976369 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -9.677 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -131.710864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.710864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.710864 (E_RNA) where: Base-Base interactions energy: -41.479 where: short stacking energy: -41.479 Base-Backbone interact. energy: -0.164 local terms energy: -90.068346 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -543.399749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.399749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.399749 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.060 local terms energy: -161.987092 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -558.540975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.540975 (E_RNA) where: Base-Base interactions energy: -397.751 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.002 local terms energy: -160.788706 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.915 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -531.737747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.737747 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.005 local terms energy: -154.230088 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.990 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -524.981664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981664 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.303 local terms energy: -164.981135 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -46.280 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: 131 Temperature: 1.100000 Total energy: -526.532178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.532178 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.001 local terms energy: -157.204141 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -434.395023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.395023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.395023 (E_RNA) where: Base-Base interactions energy: -304.457 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.624 local terms energy: -129.314804 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -475.806360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.806360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.806360 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.616 local terms energy: -134.172525 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -377.008263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.008263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008263 (E_RNA) where: Base-Base interactions energy: -254.004 where: short stacking energy: -97.210 Base-Backbone interact. energy: -0.293 local terms energy: -122.711553 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -27.898 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: 131 Temperature: 1.300000 Total energy: -131.302644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.302644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.302644 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.191 local terms energy: -79.908804 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -185.882910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.882910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.882910 (E_RNA) where: Base-Base interactions energy: -93.254 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.231 local terms energy: -92.398099 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -542.761550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.761550 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.397 local terms energy: -159.338349 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -553.548256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.548256 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.043 local terms energy: -163.574038 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.896 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -527.644933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.644933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.644933 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.038 local terms energy: -150.276553 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -529.133597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133597 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -153.113 Base-Backbone interact. energy: 1.270 local terms energy: -153.604370 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -519.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810651 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.002 local terms energy: -148.254125 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -435.675194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.675194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.675194 (E_RNA) where: Base-Base interactions energy: -309.438 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.375 local terms energy: -125.862984 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -32.522 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -482.640264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.640264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.640264 (E_RNA) where: Base-Base interactions energy: -342.499 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.242 local terms energy: -139.899278 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -42.611 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: 132 Temperature: 1.250000 Total energy: -342.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.684897 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.073 local terms energy: -116.821310 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -199.036573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.036573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.036573 (E_RNA) where: Base-Base interactions energy: -118.241 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.582 local terms energy: -80.212981 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -112.417128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.417128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.417128 (E_RNA) where: Base-Base interactions energy: -29.582 where: short stacking energy: -27.791 Base-Backbone interact. energy: -0.722 local terms energy: -83.166274 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -12.700 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: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -548.403409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.403409 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.002 local terms energy: -159.637378 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -561.451030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451030 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.009 local terms energy: -166.079410 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -542.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.657728 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.001 local terms energy: -162.080738 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -515.810453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.810453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810453 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -146.792 Base-Backbone interact. energy: 0.604 local terms energy: -146.767675 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -513.388008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.388008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.388008 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.067 local terms energy: -144.646270 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.508 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -499.599268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.599268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.599268 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.066 local terms energy: -134.568915 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -410.203490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.203490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.203490 (E_RNA) where: Base-Base interactions energy: -279.877 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.415 local terms energy: -129.911017 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -369.493289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.493289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493289 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.390 local terms energy: -122.393616 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -169.583721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.583721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.583721 (E_RNA) where: Base-Base interactions energy: -89.443 where: short stacking energy: -39.745 Base-Backbone interact. energy: 0.952 local terms energy: -81.092950 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -145.611731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.611731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.611731 (E_RNA) where: Base-Base interactions energy: -62.898 where: short stacking energy: -34.931 Base-Backbone interact. energy: -0.269 local terms energy: -82.445605 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -552.534055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534055 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.005 local terms energy: -163.637791 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.622 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -550.064003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064003 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.001 local terms energy: -150.295310 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -547.134866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134866 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.165 local terms energy: -159.503292 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -22.716 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -522.577091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.577091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577091 (E_RNA) where: Base-Base interactions energy: -365.296 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.317 local terms energy: -156.964665 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -536.699036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.699036 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.002 local terms energy: -154.934657 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -519.243513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.243513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.243513 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.001 local terms energy: -151.608528 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -389.477629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.477629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477629 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -107.227 Base-Backbone interact. energy: 0.076 local terms energy: -126.474716 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -25.585 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: 134 Temperature: 1.250000 Total energy: -364.696678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.696678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696678 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -99.515 Base-Backbone interact. energy: 0.924 local terms energy: -119.702188 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -140.375319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.375319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.375319 (E_RNA) where: Base-Base interactions energy: -66.511 where: short stacking energy: -46.114 Base-Backbone interact. energy: -1.165 local terms energy: -72.699742 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: 0.718 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: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -126.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.745975 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -43.535 Base-Backbone interact. energy: 0.213 local terms energy: -82.738064 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -558.372973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372973 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.241 local terms energy: -153.946472 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.656 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -539.120666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120666 (E_RNA) where: Base-Base interactions energy: -378.694 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.291 local terms energy: -160.135526 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -45.107 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -544.361291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.361291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361291 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.078 local terms energy: -156.713293 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -542.616589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.616589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.616589 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.185144 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.093 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -522.830483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.830483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830483 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -150.805 Base-Backbone interact. energy: 0.975 local terms energy: -150.596003 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -514.641711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.641711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641711 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.002 local terms energy: -144.917761 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -402.439173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.439173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.439173 (E_RNA) where: Base-Base interactions energy: -270.594 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.450 local terms energy: -131.395140 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -373.114392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.114392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.114392 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.074 local terms energy: -132.242264 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -136.117452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.117452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.117452 (E_RNA) where: Base-Base interactions energy: -50.113 where: short stacking energy: -33.302 Base-Backbone interact. energy: 1.502 local terms energy: -87.506135 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -134.691293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.691293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.691293 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -45.270 Base-Backbone interact. energy: 4.971 local terms energy: -90.202526 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -4.707 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -553.252011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252011 (E_RNA) where: Base-Base interactions energy: -391.731 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.001 local terms energy: -161.520346 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -543.290491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290491 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.010 local terms energy: -159.598692 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -530.573028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.573028 (E_RNA) where: Base-Base interactions energy: -374.072 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.027 local terms energy: -156.473932 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -535.255638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.255638 (E_RNA) where: Base-Base interactions energy: -378.363 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.046 local terms energy: -156.847013 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -504.257743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257743 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.010 local terms energy: -149.082679 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.488 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -497.250788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.250788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250788 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.196 local terms energy: -135.128214 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -395.888485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.888485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.888485 (E_RNA) where: Base-Base interactions energy: -276.523 where: short stacking energy: -111.475 Base-Backbone interact. energy: -0.605 local terms energy: -118.759905 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -17.299 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -374.919930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.919930 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -103.488 Base-Backbone interact. energy: -1.099 local terms energy: -112.412340 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -163.987215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.987215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.987215 (E_RNA) where: Base-Base interactions energy: -79.868 where: short stacking energy: -45.074 Base-Backbone interact. energy: -0.622 local terms energy: -83.496884 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -165.448386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.448386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.448386 (E_RNA) where: Base-Base interactions energy: -73.456 where: short stacking energy: -57.655 Base-Backbone interact. energy: 0.714 local terms energy: -92.705899 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -568.446756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446756 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.002 local terms energy: -170.240770 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -533.300744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.300744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.300744 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.017 local terms energy: -153.784396 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -535.089701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.089701 (E_RNA) where: Base-Base interactions energy: -372.623 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.127 local terms energy: -162.339751 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -538.327636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327636 (E_RNA) where: Base-Base interactions energy: -385.917 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.001 local terms energy: -152.409117 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -520.064678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.064678 (E_RNA) where: Base-Base interactions energy: -371.047 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.011 local terms energy: -149.006357 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -524.253774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.253774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253774 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.003 local terms energy: -152.701191 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -388.799924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.799924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799924 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.317 local terms energy: -111.002826 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -361.252970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.252970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.252970 (E_RNA) where: Base-Base interactions energy: -240.906 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.456 local terms energy: -119.890441 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -25.922 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: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -140.849448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.849448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.849448 (E_RNA) where: Base-Base interactions energy: -47.876 where: short stacking energy: -34.716 Base-Backbone interact. energy: 0.426 local terms energy: -93.399445 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -129.101964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.101964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.101964 (E_RNA) where: Base-Base interactions energy: -41.991 where: short stacking energy: -31.603 Base-Backbone interact. energy: 0.556 local terms energy: -87.667568 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: 2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -557.550856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550856 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.042 local terms energy: -158.216048 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -554.635791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635791 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.000 local terms energy: -165.787732 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -543.556147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.556147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.556147 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.425 local terms energy: -159.099650 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -531.978157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.978157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.978157 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.006 local terms energy: -150.771263 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.368 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -526.556918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.556918 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.102 local terms energy: -154.483013 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -510.153652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.153652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.153652 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -153.526 Base-Backbone interact. energy: 0.192 local terms energy: -141.815127 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.993 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: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -394.771391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.771391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.771391 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.436 local terms energy: -133.447744 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -384.419839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.419839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.419839 (E_RNA) where: Base-Base interactions energy: -273.992 where: short stacking energy: -109.689 Base-Backbone interact. energy: -1.176 local terms energy: -109.252501 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -144.410202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.410202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.410202 (E_RNA) where: Base-Base interactions energy: -59.633 where: short stacking energy: -41.926 Base-Backbone interact. energy: -0.791 local terms energy: -83.986750 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -117.337667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.337667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.337667 (E_RNA) where: Base-Base interactions energy: -42.837 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.596 local terms energy: -73.905513 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -562.451931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451931 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.000 local terms energy: -158.780232 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.734 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -547.096726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096726 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.003 local terms energy: -159.672679 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -23.580 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: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -532.468884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.468884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468884 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.002 local terms energy: -156.815113 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -530.922942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.922942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.922942 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.008 local terms energy: -152.194585 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -501.184438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.184438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.184438 (E_RNA) where: Base-Base interactions energy: -354.127 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.211 local terms energy: -146.847042 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -45.640 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -499.831524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.831524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.831524 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.003 local terms energy: -131.280937 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -406.059586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.059586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.059586 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.035 local terms energy: -130.857200 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -389.600708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.600708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.600708 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -95.305 Base-Backbone interact. energy: 0.134 local terms energy: -121.994084 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -136.079507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.079507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.079507 (E_RNA) where: Base-Base interactions energy: -47.400 where: short stacking energy: -36.523 Base-Backbone interact. energy: -0.718 local terms energy: -87.961606 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -138.004806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.004806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.004806 (E_RNA) where: Base-Base interactions energy: -62.323 where: short stacking energy: -36.892 Base-Backbone interact. energy: 1.278 local terms energy: -77.244564 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -543.281687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.281687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.281687 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.004 local terms energy: -160.223444 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -553.455977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455977 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.000 local terms energy: -164.403042 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -550.305547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305547 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.042 local terms energy: -167.815292 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -533.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.076866 (E_RNA) where: Base-Base interactions energy: -383.982 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.002 local terms energy: -149.091873 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.961 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -505.976566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.976566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.976566 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.002 local terms energy: -140.670316 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -517.109209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109209 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.025 local terms energy: -152.203208 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -365.455401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.455401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.455401 (E_RNA) where: Base-Base interactions energy: -238.257 where: short stacking energy: -103.204 Base-Backbone interact. energy: -0.800 local terms energy: -126.398281 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -394.945047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.945047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.945047 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.228 local terms energy: -132.821932 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -156.779572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.779572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.779572 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -44.880 Base-Backbone interact. energy: -0.286 local terms energy: -89.921404 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -155.323319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.323319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.323319 (E_RNA) where: Base-Base interactions energy: -65.097 where: short stacking energy: -38.892 Base-Backbone interact. energy: 0.224 local terms energy: -90.450949 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -1.949 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -549.627694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627694 (E_RNA) where: Base-Base interactions energy: -388.814 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.002 local terms energy: -160.811669 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -551.591427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.591427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591427 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.309740 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -530.512467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512467 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.087 local terms energy: -151.703220 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -523.613908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613908 (E_RNA) where: Base-Base interactions energy: -372.588 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.005 local terms energy: -151.084611 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -513.337580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.337580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.337580 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.004 local terms energy: -145.503544 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -513.609565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609565 (E_RNA) where: Base-Base interactions energy: -368.342 where: short stacking energy: -146.639 Base-Backbone interact. energy: 1.721 local terms energy: -146.988715 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.294 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -360.789552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.789552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.789552 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.365 local terms energy: -122.049078 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -397.372462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.372462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.372462 (E_RNA) where: Base-Base interactions energy: -277.457 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.222 local terms energy: -119.693365 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -35.447 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: 141 Temperature: 1.300000 Total energy: -137.037725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.037725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.037725 (E_RNA) where: Base-Base interactions energy: -60.681 where: short stacking energy: -29.542 Base-Backbone interact. energy: 0.117 local terms energy: -76.474192 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: 5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -120.477712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.477712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.477712 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -34.887 Base-Backbone interact. energy: -1.185 local terms energy: -77.850370 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: 6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -559.914848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.914848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.914848 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.008 local terms energy: -169.387931 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -552.118431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118431 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.239 local terms energy: -159.718373 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.049 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: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -535.804477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804477 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.007 local terms energy: -149.892246 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -514.717401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.717401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717401 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.582 local terms energy: -143.696617 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -508.476812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.476812 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -146.642 Base-Backbone interact. energy: 0.082 local terms energy: -137.060178 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -525.488505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.488505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.488505 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.007 local terms energy: -149.004525 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -404.513435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.513435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.513435 (E_RNA) where: Base-Base interactions energy: -271.079 where: short stacking energy: -114.534 Base-Backbone interact. energy: -1.661 local terms energy: -131.773617 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -356.377065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.377065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.377065 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.112 local terms energy: -119.217317 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -19.154 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: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -136.230801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.230801 (E_RNA) where: Base-Base interactions energy: -54.096 where: short stacking energy: -40.282 Base-Backbone interact. energy: -0.307 local terms energy: -81.828298 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -3.305 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -133.444778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.444778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.444778 (E_RNA) where: Base-Base interactions energy: -50.962 where: short stacking energy: -42.951 Base-Backbone interact. energy: 0.398 local terms energy: -82.880740 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -4.643 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -559.567326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567326 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -153.063 Base-Backbone interact. energy: 0.857 local terms energy: -169.203359 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -51.573 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: 143 Temperature: 0.950000 Total energy: -548.933904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.933904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.933904 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.589 local terms energy: -166.703079 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.263 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -544.360928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360928 (E_RNA) where: Base-Base interactions energy: -377.897 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.003 local terms energy: -166.461376 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.480 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -518.064694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064694 (E_RNA) where: Base-Base interactions energy: -370.894 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.414 local terms energy: -148.134835 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -527.993607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.993607 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.047 local terms energy: -142.541702 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -505.534217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.534217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.534217 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.098 local terms energy: -139.903927 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -45.524 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -415.214364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.214364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.214364 (E_RNA) where: Base-Base interactions energy: -277.625 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.443 local terms energy: -137.145886 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -38.659 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -344.881227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881227 (E_RNA) where: Base-Base interactions energy: -233.275 where: short stacking energy: -94.903 Base-Backbone interact. energy: 0.030 local terms energy: -111.705302 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -150.917785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.917785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917785 (E_RNA) where: Base-Base interactions energy: -55.548 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.585 local terms energy: -94.784722 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -11.007 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -118.439336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.439336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.439336 (E_RNA) where: Base-Base interactions energy: -39.631 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.840 local terms energy: -78.296124 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -556.318711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318711 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.005 local terms energy: -164.974834 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -546.156667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156667 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.110 local terms energy: -158.115858 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -530.385753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.385753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.385753 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.127 local terms energy: -151.097608 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -46.921 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -510.164275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164275 (E_RNA) where: Base-Base interactions energy: -363.394 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.224 local terms energy: -146.546796 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -504.578093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.578093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578093 (E_RNA) where: Base-Base interactions energy: -363.427 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.063 local terms energy: -141.087697 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -501.857177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.857177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.857177 (E_RNA) where: Base-Base interactions energy: -346.796 where: short stacking energy: -141.548 Base-Backbone interact. energy: 0.043 local terms energy: -155.103792 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -414.103370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.103370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.103370 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.195 local terms energy: -121.109970 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -396.076977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.076977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.076977 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.410 local terms energy: -136.682229 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -181.363809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.363809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.363809 (E_RNA) where: Base-Base interactions energy: -88.788 where: short stacking energy: -47.739 Base-Backbone interact. energy: -0.160 local terms energy: -92.416056 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -11.537 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -124.096954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.096954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.096954 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -35.057 Base-Backbone interact. energy: 0.522 local terms energy: -78.049696 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -552.487178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.487178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.487178 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.002 local terms energy: -157.205139 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -545.327928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327928 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.001 local terms energy: -154.096080 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.446 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -543.051136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.051136 (E_RNA) where: Base-Base interactions energy: -376.912 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.040 local terms energy: -166.099307 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -532.421054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421054 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -155.584 Base-Backbone interact. energy: 0.578 local terms energy: -152.052066 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.110 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: 145 Temperature: 1.100000 Total energy: -501.919562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.919562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.919562 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -140.036 Base-Backbone interact. energy: 0.340 local terms energy: -146.211398 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -503.051829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.051829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051829 (E_RNA) where: Base-Base interactions energy: -358.359 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.779 local terms energy: -143.913465 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -43.737 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -420.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.950830 (E_RNA) where: Base-Base interactions energy: -289.965 where: short stacking energy: -112.782 Base-Backbone interact. energy: -0.117 local terms energy: -130.868964 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -406.492307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.492307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.492307 (E_RNA) where: Base-Base interactions energy: -288.514 where: short stacking energy: -108.791 Base-Backbone interact. energy: -0.268 local terms energy: -117.710443 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -198.733014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.733014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.733014 (E_RNA) where: Base-Base interactions energy: -121.669 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.461 local terms energy: -76.602631 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -2.835 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -125.203107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.203107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.203107 (E_RNA) where: Base-Base interactions energy: -32.105 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.107 local terms energy: -92.991349 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -552.350739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350739 (E_RNA) where: Base-Base interactions energy: -383.322 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.001 local terms energy: -169.027538 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -22.631 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -537.369535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369535 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.016 local terms energy: -162.064761 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -540.662042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.662042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.662042 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.060 local terms energy: -164.762980 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -518.465328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.465328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.465328 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.105 local terms energy: -157.941846 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.791 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -502.482701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.482701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482701 (E_RNA) where: Base-Base interactions energy: -358.716 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.172 local terms energy: -143.594933 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -42.414 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: 146 Temperature: 1.150000 Total energy: -499.177272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177272 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.308 local terms energy: -141.125841 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -384.302446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.302446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.302446 (E_RNA) where: Base-Base interactions energy: -261.044 where: short stacking energy: -106.973 Base-Backbone interact. energy: 0.206 local terms energy: -123.463827 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -25.644 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -402.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796147 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.147 local terms energy: -120.688385 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -134.657050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.657050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.657050 (E_RNA) where: Base-Base interactions energy: -42.453 where: short stacking energy: -31.415 Base-Backbone interact. energy: -0.029 local terms energy: -92.174681 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -174.595927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.595927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.595927 (E_RNA) where: Base-Base interactions energy: -87.460 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.361 local terms energy: -86.775829 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -564.486769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486769 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.000 local terms energy: -167.014167 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.822 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: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -549.050171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050171 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.004 local terms energy: -162.378047 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -546.801252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801252 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.000 local terms energy: -159.128603 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -521.497867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.497867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497867 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.008 local terms energy: -141.578975 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -26.094 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -509.909596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.909596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.909596 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.159 local terms energy: -153.957946 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.010 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -492.898586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.898586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.898586 (E_RNA) where: Base-Base interactions energy: -353.846 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.240 local terms energy: -138.812989 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -39.738 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -380.020926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.020926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020926 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -105.809 Base-Backbone interact. energy: 0.947 local terms energy: -118.107774 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -25.866 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -418.982156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.982156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.982156 (E_RNA) where: Base-Base interactions energy: -293.603 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.042 local terms energy: -125.336491 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -33.265 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -126.711793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.711793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.711793 (E_RNA) where: Base-Base interactions energy: -53.921 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.290 local terms energy: -72.501048 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: 1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -139.847879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.847879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.847879 (E_RNA) where: Base-Base interactions energy: -66.802 where: short stacking energy: -31.176 Base-Backbone interact. energy: -0.333 local terms energy: -72.712247 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: 3.793 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -556.058638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058638 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -159.210 Base-Backbone interact. energy: 0.888 local terms energy: -161.274639 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.602 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -551.090645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090645 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.666 local terms energy: -167.053846 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -541.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489998 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.412 local terms energy: -152.735842 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -529.622126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.622126 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.083 local terms energy: -148.624561 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -523.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407200 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.001 local terms energy: -149.584558 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -491.805656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.805656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.805656 (E_RNA) where: Base-Base interactions energy: -364.708 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.859 local terms energy: -127.957580 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -44.321 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -473.774671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.774671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774671 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.147 local terms energy: -135.323162 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -42.203 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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -406.741539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.741539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.741539 (E_RNA) where: Base-Base interactions energy: -288.383 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.198 local terms energy: -118.160541 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -241.923040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.923040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923040 (E_RNA) where: Base-Base interactions energy: -139.164 where: short stacking energy: -70.734 Base-Backbone interact. energy: 0.283 local terms energy: -103.041831 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -126.817715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.817715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.817715 (E_RNA) where: Base-Base interactions energy: -51.169 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.366 local terms energy: -75.282502 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -558.278096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278096 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.001 local terms energy: -166.410901 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.509 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -548.884373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884373 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.046 local terms energy: -159.198796 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.454 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -519.384543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.384543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384543 (E_RNA) where: Base-Base interactions energy: -369.323 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.005 local terms energy: -150.056306 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -524.307716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307716 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.047 local terms energy: -145.225726 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -509.599606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.599606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.599606 (E_RNA) where: Base-Base interactions energy: -362.096 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.020 local terms energy: -147.483474 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -504.133993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.133993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133993 (E_RNA) where: Base-Base interactions energy: -352.476 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.034 local terms energy: -151.623224 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -41.861 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -494.137638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137638 (E_RNA) where: Base-Base interactions energy: -350.609 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.037 local terms energy: -143.826369 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -417.313702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.313702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.313702 (E_RNA) where: Base-Base interactions energy: -299.592 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.315 local terms energy: -117.406021 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -26.841 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -257.243224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.243224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.243224 (E_RNA) where: Base-Base interactions energy: -154.510 where: short stacking energy: -68.509 Base-Backbone interact. energy: 0.042 local terms energy: -102.774703 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -8.474 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -133.490098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.490098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.490098 (E_RNA) where: Base-Base interactions energy: -41.015 where: short stacking energy: -41.015 Base-Backbone interact. energy: -0.473 local terms energy: -92.002160 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -552.293426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293426 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.004 local terms energy: -164.287669 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -554.611747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611747 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.019 local terms energy: -166.283640 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -524.826668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.826668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.826668 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -155.190 Base-Backbone interact. energy: 0.666 local terms energy: -149.155985 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -537.217180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217180 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.742819 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.127 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: 150 Temperature: 1.100000 Total energy: -501.392933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392933 (E_RNA) where: Base-Base interactions energy: -353.846 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.021 local terms energy: -147.525415 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -41.589 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -502.036806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.036806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036806 (E_RNA) where: Base-Base interactions energy: -360.243 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.094 local terms energy: -142.679480 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -482.114924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.114924 (E_RNA) where: Base-Base interactions energy: -351.174 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.063 local terms energy: -130.877844 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -438.827720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.827720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.827720 (E_RNA) where: Base-Base interactions energy: -308.070 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.628 local terms energy: -130.130145 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.716 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -232.064087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.064087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.064087 (E_RNA) where: Base-Base interactions energy: -126.475 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.733 local terms energy: -104.856515 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.918 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -129.089036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.089036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.089036 (E_RNA) where: Base-Base interactions energy: -40.112 where: short stacking energy: -30.337 Base-Backbone interact. energy: 0.455 local terms energy: -89.431812 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -0.997 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -563.749156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.749156 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.015 local terms energy: -167.363105 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -546.843633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.843633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.843633 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.086 local terms energy: -166.221023 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.833 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: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -531.439261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.439261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.439261 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.206 local terms energy: -151.907158 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -511.949593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949593 (E_RNA) where: Base-Base interactions energy: -353.501 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.022 local terms energy: -158.836901 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -499.520535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.520535 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.161 local terms energy: -132.326757 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -515.401555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.401555 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.945 local terms energy: -138.336820 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -472.562665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.562665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562665 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.004 local terms energy: -133.253965 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.792 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -437.316090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.316090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.316090 (E_RNA) where: Base-Base interactions energy: -309.616 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.081 local terms energy: -127.619797 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -38.006 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -281.345926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.345926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.345926 (E_RNA) where: Base-Base interactions energy: -169.575 where: short stacking energy: -80.951 Base-Backbone interact. energy: -1.194 local terms energy: -110.576934 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -8.154 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -172.401621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.401621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.401621 (E_RNA) where: Base-Base interactions energy: -95.519 where: short stacking energy: -46.045 Base-Backbone interact. energy: 1.540 local terms energy: -78.422362 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -554.415365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415365 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.001 local terms energy: -161.645446 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -555.179576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.179576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.179576 (E_RNA) where: Base-Base interactions energy: -393.783 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.002 local terms energy: -161.394114 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.761 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: 152 Temperature: 1.000000 Total energy: -545.776453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776453 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.472 local terms energy: -157.512727 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -513.177709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.177709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.177709 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.355 local terms energy: -155.689750 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -527.942674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942674 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.156 local terms energy: -152.110707 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -502.917696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.917696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917696 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.068 local terms energy: -153.858464 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -479.682203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.682203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682203 (E_RNA) where: Base-Base interactions energy: -351.702 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.052 local terms energy: -127.927589 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -37.431 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -453.368459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.368459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.368459 (E_RNA) where: Base-Base interactions energy: -316.240 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.033 local terms energy: -137.095610 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -37.456 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -247.145122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.145122 (E_RNA) where: Base-Base interactions energy: -141.466 where: short stacking energy: -51.471 Base-Backbone interact. energy: -1.266 local terms energy: -104.413100 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -7.227 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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -144.540636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.540636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.540636 (E_RNA) where: Base-Base interactions energy: -55.781 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.860 local terms energy: -87.898980 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -556.620122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620122 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.292 local terms energy: -166.173269 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -542.347010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.347010 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.002 local terms energy: -164.960889 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -541.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.803080 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.001 local terms energy: -155.962620 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -530.595949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595949 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.129 local terms energy: -142.726687 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -24.773 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -523.766400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.766400 (E_RNA) where: Base-Base interactions energy: -369.299 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.005 local terms energy: -154.462555 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -507.075773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.075773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.075773 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.024 local terms energy: -140.543489 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -490.952696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.952696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.952696 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.298 local terms energy: -132.045689 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -441.859272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.859272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.859272 (E_RNA) where: Base-Base interactions energy: -301.012 where: short stacking energy: -114.793 Base-Backbone interact. energy: 0.196 local terms energy: -141.042846 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -34.741 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -233.570565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.570565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.570565 (E_RNA) where: Base-Base interactions energy: -136.503 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.010 local terms energy: -98.804765 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -22.987 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: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -120.498603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.498603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.498603 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -30.995 Base-Backbone interact. energy: 1.988 local terms energy: -86.645266 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: 5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -558.214733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.214733 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.002 local terms energy: -159.689343 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -551.279645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279645 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.046 local terms energy: -159.069384 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.270 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -511.943634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.943634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.943634 (E_RNA) where: Base-Base interactions energy: -368.817 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.269 local terms energy: -144.546775 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -531.572741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.572741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572741 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.102 local terms energy: -155.018505 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -516.501348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501348 (E_RNA) where: Base-Base interactions energy: -357.151 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.006 local terms energy: -159.344005 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -507.622579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.622579 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.009 local terms energy: -150.290785 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -497.592095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.592095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.592095 (E_RNA) where: Base-Base interactions energy: -343.157 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.001 local terms energy: -154.433551 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -44.880 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: 154 Temperature: 1.250000 Total energy: -451.114487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.114487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.114487 (E_RNA) where: Base-Base interactions energy: -321.387 where: short stacking energy: -127.858 Base-Backbone interact. energy: 0.331 local terms energy: -130.058153 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -37.810 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -256.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.064753 (E_RNA) where: Base-Base interactions energy: -165.700 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.327 local terms energy: -90.038442 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -13.359 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -139.561176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.561176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.561176 (E_RNA) where: Base-Base interactions energy: -51.540 where: short stacking energy: -42.691 Base-Backbone interact. energy: -0.829 local terms energy: -87.191968 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: 0.709 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -557.417320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.417320 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.003 local terms energy: -162.819156 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -542.122656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.122656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.122656 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.004 local terms energy: -159.993303 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -513.879865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879865 (E_RNA) where: Base-Base interactions energy: -363.081 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.150 local terms energy: -150.648668 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.331 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -520.746617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746617 (E_RNA) where: Base-Base interactions energy: -363.479 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.018 local terms energy: -157.249272 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -513.361052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.361052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361052 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.176 local terms energy: -150.538253 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -508.774982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.774982 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.407 local terms energy: -146.626526 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -503.052971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.052971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052971 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.056 local terms energy: -141.830878 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -443.156251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.156251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.156251 (E_RNA) where: Base-Base interactions energy: -320.350 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.263 local terms energy: -122.543539 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -250.413953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.413953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.413953 (E_RNA) where: Base-Base interactions energy: -157.353 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.235 local terms energy: -92.826471 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -123.862417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.862417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.862417 (E_RNA) where: Base-Base interactions energy: -45.313 where: short stacking energy: -36.668 Base-Backbone interact. energy: -0.350 local terms energy: -78.199123 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -557.644238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644238 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.004 local terms energy: -163.736288 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -537.967887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.967887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967887 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.084 local terms energy: -150.386657 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -526.408293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.408293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408293 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.137 local terms energy: -148.742730 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -517.808268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.808268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808268 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.010 local terms energy: -154.646585 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -519.394857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.394857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.394857 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -145.565 Base-Backbone interact. energy: 0.519 local terms energy: -153.622704 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -493.871297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.871297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.871297 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -146.403 Base-Backbone interact. energy: 0.223 local terms energy: -135.500125 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -41.005 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -466.713658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.713658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713658 (E_RNA) where: Base-Base interactions energy: -343.570 where: short stacking energy: -128.893 Base-Backbone interact. energy: 0.315 local terms energy: -123.458669 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -41.252 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -506.177267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177267 (E_RNA) where: Base-Base interactions energy: -355.684 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.015 local terms energy: -150.477859 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -250.128052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.128052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.128052 (E_RNA) where: Base-Base interactions energy: -147.848 where: short stacking energy: -66.128 Base-Backbone interact. energy: -0.240 local terms energy: -102.040321 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -116.725494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.725494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.725494 (E_RNA) where: Base-Base interactions energy: -32.636 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.495 local terms energy: -84.563684 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: 4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -561.805299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805299 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.000 local terms energy: -168.778705 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -553.461238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461238 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.001 local terms energy: -169.119558 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -29.419 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: 157 Temperature: 1.000000 Total energy: -529.230279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.230279 (E_RNA) where: Base-Base interactions energy: -369.037 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.002 local terms energy: -160.191503 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -530.156757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.156757 (E_RNA) where: Base-Base interactions energy: -370.280 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.042 local terms energy: -159.835352 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -509.780577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.780577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.780577 (E_RNA) where: Base-Base interactions energy: -363.494 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.014 local terms energy: -146.272926 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -481.572218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.572218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.572218 (E_RNA) where: Base-Base interactions energy: -341.304 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.031 local terms energy: -140.236922 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -478.861096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.861096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.861096 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -132.668 Base-Backbone interact. energy: -1.597 local terms energy: -126.429443 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -482.076698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.076698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076698 (E_RNA) where: Base-Base interactions energy: -348.979 where: short stacking energy: -136.249 Base-Backbone interact. energy: 2.100 local terms energy: -135.834836 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -230.130284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.130284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.130284 (E_RNA) where: Base-Base interactions energy: -140.645 where: short stacking energy: -56.827 Base-Backbone interact. energy: 0.153 local terms energy: -89.638724 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -5.528 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -141.979232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.979232 (E_RNA) where: Base-Base interactions energy: -59.111 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.218 local terms energy: -82.650252 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: 4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -553.396795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396795 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.213 local terms energy: -163.541582 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -544.124192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124192 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.281 local terms energy: -163.009026 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -48.403 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -535.255280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.255280 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.001 local terms energy: -153.821471 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -513.001764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001764 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.110 local terms energy: -142.276426 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -507.901722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.901722 (E_RNA) where: Base-Base interactions energy: -361.287 where: short stacking energy: -135.274 Base-Backbone interact. energy: -0.121 local terms energy: -146.493302 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -486.667569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.667569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.667569 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.260 local terms energy: -145.152095 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -481.491553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.491553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.491553 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.069 local terms energy: -139.500323 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -470.755148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.755148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.755148 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -124.288 Base-Backbone interact. energy: -0.118 local terms energy: -145.720496 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -217.345452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.345452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.345452 (E_RNA) where: Base-Base interactions energy: -125.071 where: short stacking energy: -62.734 Base-Backbone interact. energy: 2.378 local terms energy: -94.651997 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -129.744618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.744618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.744618 (E_RNA) where: Base-Base interactions energy: -35.531 where: short stacking energy: -23.809 Base-Backbone interact. energy: -0.310 local terms energy: -93.902811 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -560.076316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076316 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.012 local terms energy: -163.945640 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -540.864829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.864829 (E_RNA) where: Base-Base interactions energy: -381.935 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.027 local terms energy: -160.298218 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -541.364109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364109 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.158 local terms energy: -163.018216 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -518.725078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725078 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.648 local terms energy: -148.081952 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -530.664244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.664244 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.020 local terms energy: -153.700546 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -17.355 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -494.057651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.057651 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.418 local terms energy: -147.106594 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -477.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.347218 (E_RNA) where: Base-Base interactions energy: -357.455 where: short stacking energy: -140.583 Base-Backbone interact. energy: -0.436 local terms energy: -119.457206 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -495.461988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.461988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.461988 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.007 local terms energy: -142.082945 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -247.203601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.203601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.203601 (E_RNA) where: Base-Base interactions energy: -127.699 where: short stacking energy: -54.639 Base-Backbone interact. energy: -1.523 local terms energy: -117.981424 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -146.899454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.899454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.899454 (E_RNA) where: Base-Base interactions energy: -52.177 where: short stacking energy: -47.198 Base-Backbone interact. energy: -0.962 local terms energy: -93.760488 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -6.485 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -556.416207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416207 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.012 local terms energy: -160.950739 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -542.328771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.328771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328771 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.002 local terms energy: -150.152476 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -538.553885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.553885 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.611 local terms energy: -155.490702 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -537.576456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.576456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576456 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.018 local terms energy: -155.694498 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.491 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -521.277746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.277746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277746 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.113 local terms energy: -146.781093 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -495.673094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.673094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.673094 (E_RNA) where: Base-Base interactions energy: -349.379 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.008 local terms energy: -146.286026 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -488.463062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.463062 (E_RNA) where: Base-Base interactions energy: -353.011 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.035 local terms energy: -135.655985 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -468.899354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899354 (E_RNA) where: Base-Base interactions energy: -341.969 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.106 local terms energy: -126.929708 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -156.249182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.249182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.249182 (E_RNA) where: Base-Base interactions energy: -69.766 where: short stacking energy: -38.486 Base-Backbone interact. energy: -1.050 local terms energy: -85.433306 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -4.867 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -236.686421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.686421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.686421 (E_RNA) where: Base-Base interactions energy: -149.752 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.786 local terms energy: -86.147940 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -13.795 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -557.533635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533635 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.000 local terms energy: -163.878333 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.192 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -536.395099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395099 (E_RNA) where: Base-Base interactions energy: -387.623 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.918 local terms energy: -147.854068 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -538.758655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.758655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.758655 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.162 local terms energy: -166.489349 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -521.656979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.656979 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.051 local terms energy: -148.277508 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -523.629333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629333 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.102 local terms energy: -148.354965 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -499.075749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.075749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.075749 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.655 local terms energy: -148.483014 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -42.315 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -473.749768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.749768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.749768 (E_RNA) where: Base-Base interactions energy: -352.435 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.448 local terms energy: -120.867220 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -43.788 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -443.512696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.512696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.512696 (E_RNA) where: Base-Base interactions energy: -324.124 where: short stacking energy: -114.275 Base-Backbone interact. energy: -0.160 local terms energy: -119.229139 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -222.339358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.339358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.339358 (E_RNA) where: Base-Base interactions energy: -132.428 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.664 local terms energy: -89.247752 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -228.564491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.564491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.564491 (E_RNA) where: Base-Base interactions energy: -127.141 where: short stacking energy: -65.751 Base-Backbone interact. energy: 0.159 local terms energy: -101.582524 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -556.914210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914210 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.002 local terms energy: -166.793881 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -542.163037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163037 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.003 local terms energy: -158.354978 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -523.202263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.202263 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.002 local terms energy: -159.006470 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.460 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -517.789664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789664 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.104 local terms energy: -141.283876 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -526.441326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.441326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.441326 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.004 local terms energy: -153.255463 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -493.244424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.244424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.244424 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -139.201 Base-Backbone interact. energy: 1.420 local terms energy: -143.511605 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -507.311210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.311210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.311210 (E_RNA) where: Base-Base interactions energy: -363.125 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.311 local terms energy: -143.875004 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -449.627135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.627135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.627135 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.619 local terms energy: -114.923729 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -237.616939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.616939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.616939 (E_RNA) where: Base-Base interactions energy: -147.391 where: short stacking energy: -73.866 Base-Backbone interact. energy: 2.311 local terms energy: -92.537317 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -18.199 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -193.577388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.577388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.577388 (E_RNA) where: Base-Base interactions energy: -114.558 where: short stacking energy: -60.231 Base-Backbone interact. energy: 1.155 local terms energy: -80.174307 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -552.055928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.055928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055928 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.013 local terms energy: -163.028292 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -540.044045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.044045 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.211 local terms energy: -167.560199 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -530.731846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.731846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731846 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.001 local terms energy: -162.456824 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -526.435607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.435607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.435607 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.011 local terms energy: -156.830260 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.732 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -523.395070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.395070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395070 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -150.161 Base-Backbone interact. energy: 0.176 local terms energy: -142.662365 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -512.121254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.121254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.121254 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.220 local terms energy: -146.028024 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -486.884302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.884302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.884302 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.004 local terms energy: -134.309151 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -455.091498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.091498 (E_RNA) where: Base-Base interactions energy: -331.476 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.010 local terms energy: -123.606171 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -261.755570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.755570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.755570 (E_RNA) where: Base-Base interactions energy: -160.200 where: short stacking energy: -63.906 Base-Backbone interact. energy: -0.730 local terms energy: -100.824879 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -8.713 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -130.729581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.729581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.729581 (E_RNA) where: Base-Base interactions energy: -39.171 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.390 local terms energy: -91.168157 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -555.487527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.487527 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.000 local terms energy: -163.764897 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -52.098 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: 164 Temperature: 0.950000 Total energy: -561.055826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.055826 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.003 local terms energy: -165.038047 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -53.091 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -530.476466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.476466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.476466 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.009 local terms energy: -144.391302 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -521.142211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.142211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142211 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.122 local terms energy: -151.457893 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -532.027777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.027777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027777 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.005 local terms energy: -156.743844 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -513.148122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.148122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148122 (E_RNA) where: Base-Base interactions energy: -365.431 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.335 local terms energy: -149.560848 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -484.408522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.408522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408522 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.031 local terms energy: -143.880893 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -447.133969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.133969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.133969 (E_RNA) where: Base-Base interactions energy: -331.307 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.005 local terms energy: -115.822464 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -239.388135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.388135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.388135 (E_RNA) where: Base-Base interactions energy: -134.245 where: short stacking energy: -64.024 Base-Backbone interact. energy: 0.867 local terms energy: -106.010087 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -14.541 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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -111.021274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.021274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.021274 (E_RNA) where: Base-Base interactions energy: -32.245 where: short stacking energy: -28.680 Base-Backbone interact. energy: -1.166 local terms energy: -77.610089 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: 6.979 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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -558.798787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798787 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.001 local terms energy: -174.713887 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -26.278 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: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -559.174319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174319 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.249 local terms energy: -159.679613 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -530.671595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.671595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671595 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.165 local terms energy: -159.736282 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -536.966371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966371 (E_RNA) where: Base-Base interactions energy: -374.330 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.031 local terms energy: -162.604855 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -507.354189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.354189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354189 (E_RNA) where: Base-Base interactions energy: -350.436 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.007 local terms energy: -156.911772 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -45.087 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -495.617504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617504 (E_RNA) where: Base-Base interactions energy: -346.294 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.185 local terms energy: -149.137865 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.295 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -493.235798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235798 (E_RNA) where: Base-Base interactions energy: -351.192 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.008 local terms energy: -142.120902 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -457.330899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.330899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.330899 (E_RNA) where: Base-Base interactions energy: -321.353 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.037 local terms energy: -135.940851 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -242.070914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.070914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.070914 (E_RNA) where: Base-Base interactions energy: -144.874 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.679 local terms energy: -96.518473 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -168.182144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.182144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.182144 (E_RNA) where: Base-Base interactions energy: -82.024 where: short stacking energy: -40.888 Base-Backbone interact. energy: -1.803 local terms energy: -84.355000 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.489 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -561.510927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510927 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.631 local terms energy: -171.351120 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -547.963705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.963705 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.156 local terms energy: -157.397837 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.788 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -545.695133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.695133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.695133 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.212 local terms energy: -159.697238 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.169 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -530.304532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.304532 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.101 local terms energy: -151.730519 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -518.047627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.047627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.047627 (E_RNA) where: Base-Base interactions energy: -365.159 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.339 local terms energy: -152.549517 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -520.939613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.939613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939613 (E_RNA) where: Base-Base interactions energy: -370.030 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.004 local terms energy: -150.905582 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -495.605224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.605224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.605224 (E_RNA) where: Base-Base interactions energy: -353.724 where: short stacking energy: -136.693 Base-Backbone interact. energy: 0.156 local terms energy: -142.036948 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -461.266802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.266802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.266802 (E_RNA) where: Base-Base interactions energy: -324.976 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.669 local terms energy: -135.621987 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -229.228579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.228579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.228579 (E_RNA) where: Base-Base interactions energy: -126.575 where: short stacking energy: -64.346 Base-Backbone interact. energy: -0.459 local terms energy: -102.194474 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -135.068220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.068220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.068220 (E_RNA) where: Base-Base interactions energy: -46.083 where: short stacking energy: -35.291 Base-Backbone interact. energy: -0.275 local terms energy: -88.710401 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -550.675348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675348 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.002 local terms energy: -164.867968 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -542.765190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.765190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765190 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.001 local terms energy: -156.149884 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -536.832015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.832015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832015 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.004 local terms energy: -159.548417 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -532.662811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.662811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662811 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.001 local terms energy: -158.237768 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -521.623999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623999 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.004 local terms energy: -151.003708 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -501.441654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.441654 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.008 local terms energy: -135.458789 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -509.928006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.928006 (E_RNA) where: Base-Base interactions energy: -376.959 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.479 local terms energy: -134.162287 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.601 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: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -472.399652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.399652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.399652 (E_RNA) where: Base-Base interactions energy: -337.461 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.027 local terms energy: -135.664455 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -239.432550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.432550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.432550 (E_RNA) where: Base-Base interactions energy: -144.519 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.432 local terms energy: -94.480729 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -17.512 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -130.550149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.550149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.550149 (E_RNA) where: Base-Base interactions energy: -54.551 where: short stacking energy: -40.665 Base-Backbone interact. energy: 0.347 local terms energy: -76.346907 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -556.353165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353165 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.125 local terms energy: -163.527186 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -554.826135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826135 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.001 local terms energy: -168.318259 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -542.897518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897518 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.007 local terms energy: -157.567193 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -529.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.375730 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.647 local terms energy: -148.943624 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -25.101 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -523.591635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.591635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.591635 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.002 local terms energy: -149.003024 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -496.849933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.849933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849933 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.111 local terms energy: -141.436107 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -490.757644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.757644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.757644 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.010 local terms energy: -132.086001 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -497.891509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.891509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891509 (E_RNA) where: Base-Base interactions energy: -355.523 where: short stacking energy: -135.981 Base-Backbone interact. energy: 2.533 local terms energy: -144.901362 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -128.703569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703569 (E_RNA) where: Base-Base interactions energy: -55.427 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.833 local terms energy: -72.443714 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -7.284 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -220.960270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.960270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.960270 (E_RNA) where: Base-Base interactions energy: -137.042 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.619 local terms energy: -83.298946 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -5.432 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -556.566333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.566333 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.001 local terms energy: -173.522855 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -549.761392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.761392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761392 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.003 local terms energy: -155.866269 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -531.822781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.822781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822781 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.047 local terms energy: -154.247351 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -540.992041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.992041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992041 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.002 local terms energy: -151.843781 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -502.021882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.021882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.021882 (E_RNA) where: Base-Base interactions energy: -361.762 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.480 local terms energy: -139.779994 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -512.617751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.617751 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.177 local terms energy: -144.967622 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -470.783833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.783833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.783833 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.072 local terms energy: -136.829953 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -503.483671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.483671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.483671 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.046 local terms energy: -149.882008 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.316 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: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -130.954618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.954618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.954618 (E_RNA) where: Base-Base interactions energy: -41.534 where: short stacking energy: -37.948 Base-Backbone interact. energy: 0.318 local terms energy: -89.865011 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -188.865244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.865244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.865244 (E_RNA) where: Base-Base interactions energy: -96.609 where: short stacking energy: -57.720 Base-Backbone interact. energy: -0.520 local terms energy: -91.735569 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -10.296 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -550.761767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761767 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.002 local terms energy: -157.161121 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -548.628320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.628320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.628320 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.291 local terms energy: -163.294475 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -530.357110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.357110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357110 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.151 local terms energy: -157.503701 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -533.578915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.578915 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.434 local terms energy: -149.054485 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -513.242381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242381 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.110 local terms energy: -139.652510 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -45.388 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -493.748516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.748516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748516 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.124 local terms energy: -137.374615 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -492.328266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.328266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.328266 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.001 local terms energy: -140.384797 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -459.793205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.793205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793205 (E_RNA) where: Base-Base interactions energy: -324.307 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.036 local terms energy: -135.449764 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -149.971433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.971433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.971433 (E_RNA) where: Base-Base interactions energy: -64.304 where: short stacking energy: -40.488 Base-Backbone interact. energy: -0.563 local terms energy: -85.103605 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -140.109799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.109799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.109799 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.349 local terms energy: -77.605838 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -550.743274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743274 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.003 local terms energy: -150.191797 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.603 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -551.391942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.391942 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.166 local terms energy: -161.028326 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.900 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -531.632225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.632225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632225 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.002 local terms energy: -156.776029 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -521.705882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.705882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.705882 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.020 local terms energy: -149.039169 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -530.122584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.122584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.122584 (E_RNA) where: Base-Base interactions energy: -379.346 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.031 local terms energy: -150.745777 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -492.320593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320593 (E_RNA) where: Base-Base interactions energy: -348.940 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.010 local terms energy: -143.532329 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -501.793549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.793549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.793549 (E_RNA) where: Base-Base interactions energy: -359.505 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.612 local terms energy: -141.676892 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.819 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -423.430270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.430270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.430270 (E_RNA) where: Base-Base interactions energy: -306.464 where: short stacking energy: -124.713 Base-Backbone interact. energy: -0.634 local terms energy: -116.332562 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -133.857881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.857881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.857881 (E_RNA) where: Base-Base interactions energy: -46.281 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.444 local terms energy: -87.133522 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -124.971864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.971864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.971864 (E_RNA) where: Base-Base interactions energy: -34.247 where: short stacking energy: -31.923 Base-Backbone interact. energy: -0.459 local terms energy: -90.265644 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -551.559670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559670 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.297093 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -542.235221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235221 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.001 local terms energy: -162.698314 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.750 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: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -535.012497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012497 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.024 local terms energy: -152.035023 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -539.284496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284496 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.109 local terms energy: -161.528047 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -513.367568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.367568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.367568 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.532 local terms energy: -150.973625 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -492.488080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.488080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488080 (E_RNA) where: Base-Base interactions energy: -349.694 where: short stacking energy: -140.901 Base-Backbone interact. energy: -0.138 local terms energy: -144.419873 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -492.198648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.198648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.198648 (E_RNA) where: Base-Base interactions energy: -345.930 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.593 local terms energy: -145.675302 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -426.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.960275 (E_RNA) where: Base-Base interactions energy: -297.604 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.351 local terms energy: -129.004851 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -16.423 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -134.521344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.521344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.521344 (E_RNA) where: Base-Base interactions energy: -55.855 where: short stacking energy: -44.549 Base-Backbone interact. energy: 1.793 local terms energy: -80.459068 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -3.583 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -134.154661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.154661 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -27.764 Base-Backbone interact. energy: -0.330 local terms energy: -85.206020 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -558.574958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574958 (E_RNA) where: Base-Base interactions energy: -403.403 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.041 local terms energy: -155.130365 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -556.984993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.984993 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.360 local terms energy: -161.478625 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.437 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: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -548.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847021 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.042 local terms energy: -158.057855 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -529.742119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742119 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.077 local terms energy: -156.542624 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -529.277562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277562 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.129 local terms energy: -159.049546 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -499.645236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.645236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.645236 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.314 local terms energy: -144.346634 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -44.072 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -501.196575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196575 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.143 local terms energy: -135.583928 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -444.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.278731 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.010 local terms energy: -134.553438 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -38.780 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -152.230688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.230688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.230688 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -27.709 Base-Backbone interact. energy: -1.533 local terms energy: -100.658907 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -128.622455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.622455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.622455 (E_RNA) where: Base-Base interactions energy: -52.047 where: short stacking energy: -50.890 Base-Backbone interact. energy: 1.937 local terms energy: -78.944311 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -552.485674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485674 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.038 local terms energy: -170.903814 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.506 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -554.862575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862575 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.401 local terms energy: -164.762189 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -542.648914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648914 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.576 local terms energy: -151.423419 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -536.739956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739956 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.001 local terms energy: -161.586958 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -527.214942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.214942 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.335 local terms energy: -152.237110 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -510.831604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.831604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831604 (E_RNA) where: Base-Base interactions energy: -357.582 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.001 local terms energy: -153.256610 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -473.531688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.531688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.531688 (E_RNA) where: Base-Base interactions energy: -335.761 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.006 local terms energy: -137.764247 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -44.556 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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -462.295889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.295889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.295889 (E_RNA) where: Base-Base interactions energy: -336.898 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.664 local terms energy: -124.733435 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -138.277919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.277919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.277919 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -33.690 Base-Backbone interact. energy: -0.299 local terms energy: -90.799609 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -3.339 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -140.353024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.353024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.353024 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -32.913 Base-Backbone interact. energy: -0.741 local terms energy: -76.779161 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: 4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -558.309304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.309304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.309304 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.046 local terms energy: -160.386307 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -539.209608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.209608 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.219 local terms energy: -154.791746 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -534.532466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.532466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532466 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.007 local terms energy: -144.461759 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -534.648436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.648436 (E_RNA) where: Base-Base interactions energy: -384.704 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.304 local terms energy: -149.640889 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -532.998254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.998254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.998254 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.006 local terms energy: -153.222122 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -521.195884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.195884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195884 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.004 local terms energy: -148.077678 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -45.445 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -493.280552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.280552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280552 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.059 local terms energy: -142.557733 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -475.049486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.049486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049486 (E_RNA) where: Base-Base interactions energy: -337.720 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.124 local terms energy: -137.205788 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -139.196459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.196459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.196459 (E_RNA) where: Base-Base interactions energy: -64.018 where: short stacking energy: -32.905 Base-Backbone interact. energy: 0.600 local terms energy: -76.370505 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -131.756397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.756397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.756397 (E_RNA) where: Base-Base interactions energy: -53.935 where: short stacking energy: -33.498 Base-Backbone interact. energy: 0.824 local terms energy: -78.645902 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: 8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -559.162194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162194 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.266 local terms energy: -163.211417 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -542.370611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.370611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370611 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.136 local terms energy: -145.620171 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -526.750404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.750404 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.005 local terms energy: -148.183116 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -514.240865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.240865 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.082 local terms energy: -148.429698 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.169 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -538.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223694 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.002 local terms energy: -153.702624 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -512.000524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.000524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.000524 (E_RNA) where: Base-Base interactions energy: -368.456 where: short stacking energy: -148.373 Base-Backbone interact. energy: 0.193 local terms energy: -143.738035 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.142 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -497.479530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.479530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.479530 (E_RNA) where: Base-Base interactions energy: -354.753 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.001 local terms energy: -142.791008 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -484.772524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.772524 (E_RNA) where: Base-Base interactions energy: -342.359 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.388 local terms energy: -143.415797 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -159.026717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.026717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.026717 (E_RNA) where: Base-Base interactions energy: -62.523 where: short stacking energy: -38.783 Base-Backbone interact. energy: -0.588 local terms energy: -96.218271 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -134.654156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654156 (E_RNA) where: Base-Base interactions energy: -56.060 where: short stacking energy: -33.014 Base-Backbone interact. energy: -0.140 local terms energy: -78.454005 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -0.915 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -547.551196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551196 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.006 local terms energy: -158.597358 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -548.827317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.827317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.827317 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.074 local terms energy: -152.198606 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -543.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455327 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.082 local terms energy: -158.852807 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.197 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: 177 Temperature: 1.050000 Total energy: -560.062482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062482 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.293 local terms energy: -164.443726 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -512.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.877634 (E_RNA) where: Base-Base interactions energy: -362.141 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.793 local terms energy: -149.943117 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -504.433997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.433997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433997 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.040 local terms energy: -143.885500 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -491.761547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.761547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.761547 (E_RNA) where: Base-Base interactions energy: -346.278 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.560 local terms energy: -144.924175 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.848 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -478.142678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.142678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.142678 (E_RNA) where: Base-Base interactions energy: -344.283 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.258 local terms energy: -133.601919 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -137.902617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.902617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.902617 (E_RNA) where: Base-Base interactions energy: -41.889 where: short stacking energy: -34.213 Base-Backbone interact. energy: -1.218 local terms energy: -94.795564 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -3.227 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -124.524008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.524008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.524008 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -35.091 Base-Backbone interact. energy: 2.642 local terms energy: -79.030466 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -554.777411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.777411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777411 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.087 local terms energy: -158.487955 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -540.808339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.808339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808339 (E_RNA) where: Base-Base interactions energy: -383.592 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.007 local terms energy: -157.209836 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.004 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -539.764672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764672 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.003 local terms energy: -157.940260 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -527.591554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.591554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.591554 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.012 local terms energy: -157.351725 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -519.322234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.322234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.322234 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.001 local terms energy: -145.667797 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -523.042605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.042605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.042605 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.221 local terms energy: -146.769098 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.105 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -472.180784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.180784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.180784 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.112 local terms energy: -122.864053 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -477.249635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.249635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.249635 (E_RNA) where: Base-Base interactions energy: -350.370 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.002 local terms energy: -126.876997 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -137.148832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.148832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.148832 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -30.953 Base-Backbone interact. energy: 0.651 local terms energy: -96.332624 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -1.867 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -131.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.506895 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -40.425 Base-Backbone interact. energy: -1.457 local terms energy: -88.288859 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -552.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820994 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.003 local terms energy: -155.212794 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -542.836169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.836169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836169 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.085 local terms energy: -158.491416 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -48.463 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -543.401715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401715 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.420 local terms energy: -159.256203 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -509.810542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.810542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.810542 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.291 local terms energy: -135.922879 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -521.865032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.865032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.865032 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.003 local terms energy: -146.146825 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -44.653 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -523.014071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.014071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.014071 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.009 local terms energy: -147.024736 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -470.901782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.901782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.901782 (E_RNA) where: Base-Base interactions energy: -342.691 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.102 local terms energy: -129.419023 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.136 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: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -478.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.226353 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.562 local terms energy: -134.492296 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -42.785 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -144.624234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.624234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.624234 (E_RNA) where: Base-Base interactions energy: -62.958 where: short stacking energy: -22.936 Base-Backbone interact. energy: -1.152 local terms energy: -80.514626 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: 6.581 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -123.576893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.576893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.576893 (E_RNA) where: Base-Base interactions energy: -51.604 where: short stacking energy: -36.390 Base-Backbone interact. energy: 0.248 local terms energy: -72.220833 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: 7.736 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -562.407619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.407619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407619 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.424608 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.753 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -541.925805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925805 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.024 local terms energy: -157.065501 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -545.879537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879537 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.290 local terms energy: -151.556293 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -535.385139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.385139 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -152.208 Base-Backbone interact. energy: 1.594 local terms energy: -155.272626 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.319 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: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -513.845932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.845932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.845932 (E_RNA) where: Base-Base interactions energy: -360.905 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.000 local terms energy: -152.940758 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -49.827 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -524.946137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.946137 (E_RNA) where: Base-Base interactions energy: -379.867 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.041 local terms energy: -146.731446 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.262 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: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -500.416899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.416899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.416899 (E_RNA) where: Base-Base interactions energy: -355.105 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.771 local terms energy: -144.541313 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -461.290667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.290667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.290667 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -140.388 Base-Backbone interact. energy: 0.005 local terms energy: -127.860066 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.539 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: 180 Temperature: 1.300000 Total energy: -157.094070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.094070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.094070 (E_RNA) where: Base-Base interactions energy: -63.458 where: short stacking energy: -27.103 Base-Backbone interact. energy: -1.386 local terms energy: -92.250021 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -126.195430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.195430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.195430 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -25.648 Base-Backbone interact. energy: -0.372 local terms energy: -78.512904 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -13.678 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -559.819999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.819999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.819999 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.003 local terms energy: -168.194526 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -52.760 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -540.104073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.104073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.104073 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.082 local terms energy: -158.666844 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -44.751 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -532.300895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.300895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.300895 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.241881 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -46.866 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -541.974339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974339 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.001 local terms energy: -151.026974 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.641 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -508.449379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449379 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.648 local terms energy: -144.642854 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -519.536707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.536707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.536707 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.001 local terms energy: -144.896899 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -484.776315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.776315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.776315 (E_RNA) where: Base-Base interactions energy: -348.231 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.104 local terms energy: -136.441969 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -42.771 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -458.581956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.581956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.581956 (E_RNA) where: Base-Base interactions energy: -327.736 where: short stacking energy: -119.175 Base-Backbone interact. energy: 0.408 local terms energy: -131.254032 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -168.944077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.944077 (E_RNA) where: Base-Base interactions energy: -81.112 where: short stacking energy: -52.075 Base-Backbone interact. energy: 4.565 local terms energy: -92.396934 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -126.207582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.207582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.207582 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -36.211 Base-Backbone interact. energy: -0.670 local terms energy: -77.241899 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: 3.979 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -548.810140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810140 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.056 local terms energy: -158.790388 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -549.302160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302160 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.003 local terms energy: -158.679269 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -540.746687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746687 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.180 local terms energy: -156.348179 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -533.435953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.435953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435953 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.011 local terms energy: -165.379801 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -523.289871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.289871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.289871 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.129 local terms energy: -144.985937 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -46.341 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -513.862653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.862653 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.001 local terms energy: -146.948570 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -44.909 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -498.617210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.617210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.617210 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.680 local terms energy: -136.597024 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -43.431 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -419.066083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.066083 (E_RNA) where: Base-Base interactions energy: -298.212 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.185 local terms energy: -121.338338 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -129.040974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.040974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.040974 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -29.098 Base-Backbone interact. energy: 0.707 local terms energy: -87.125039 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -127.755329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.755329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.755329 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -36.732 Base-Backbone interact. energy: -0.469 local terms energy: -78.335651 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -534.897701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897701 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.036 local terms energy: -148.984556 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -543.741496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.741496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741496 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.263 local terms energy: -155.348896 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -45.182 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: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -541.232836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232836 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.024 local terms energy: -155.112102 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -521.010685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.010685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.010685 (E_RNA) where: Base-Base interactions energy: -372.828 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.489 local terms energy: -147.693675 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.665 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -509.980915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.980915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980915 (E_RNA) where: Base-Base interactions energy: -359.460 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.171 local terms energy: -150.349734 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -521.165900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.165900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165900 (E_RNA) where: Base-Base interactions energy: -373.766 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.005 local terms energy: -147.683632 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -498.039354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.039354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039354 (E_RNA) where: Base-Base interactions energy: -351.298 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.027 local terms energy: -146.714559 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -47.252 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -416.053919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.053919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.053919 (E_RNA) where: Base-Base interactions energy: -299.872 where: short stacking energy: -116.637 Base-Backbone interact. energy: 0.079 local terms energy: -116.261200 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -120.115506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.115506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.115506 (E_RNA) where: Base-Base interactions energy: -44.374 where: short stacking energy: -31.967 Base-Backbone interact. energy: 0.625 local terms energy: -79.325278 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -135.589785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.589785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.589785 (E_RNA) where: Base-Base interactions energy: -50.674 where: short stacking energy: -32.221 Base-Backbone interact. energy: -0.553 local terms energy: -84.363161 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -541.151923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.151923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.151923 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.002 local terms energy: -147.365102 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.035 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: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -538.170053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.170053 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.163 local terms energy: -163.172233 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -43.701 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -538.454366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454366 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.000 local terms energy: -156.142913 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.291 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -518.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081543 (E_RNA) where: Base-Base interactions energy: -373.517 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.003 local terms energy: -144.561174 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -42.802 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -524.306492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.306492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.306492 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.001 local terms energy: -150.967643 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.107 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -496.390416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.390416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.390416 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.124 local terms energy: -131.785764 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -501.597894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.597894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597894 (E_RNA) where: Base-Base interactions energy: -362.192 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.004 local terms energy: -139.402105 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -421.390659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.390659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.390659 (E_RNA) where: Base-Base interactions energy: -298.754 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.149 local terms energy: -122.488072 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.623 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -137.712592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.712592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.712592 (E_RNA) where: Base-Base interactions energy: -54.603 where: short stacking energy: -32.016 Base-Backbone interact. energy: -1.419 local terms energy: -81.825838 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -118.319954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.319954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.319954 (E_RNA) where: Base-Base interactions energy: -28.281 where: short stacking energy: -21.161 Base-Backbone interact. energy: -0.890 local terms energy: -89.149074 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.112 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -548.705881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.705881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705881 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.042 local terms energy: -165.482627 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -546.972394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972394 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.207 local terms energy: -156.949184 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -519.628826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.628826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.628826 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.140 local terms energy: -148.682196 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -534.213507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.213507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213507 (E_RNA) where: Base-Base interactions energy: -376.383 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.001 local terms energy: -157.829793 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -521.407509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.407509 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.383 local terms energy: -150.516221 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -495.664298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664298 (E_RNA) where: Base-Base interactions energy: -344.703 where: short stacking energy: -137.078 Base-Backbone interact. energy: 0.157 local terms energy: -152.451873 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -487.498484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.498484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.498484 (E_RNA) where: Base-Base interactions energy: -348.546 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.022 local terms energy: -139.012087 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -460.150960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.150960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.150960 (E_RNA) where: Base-Base interactions energy: -327.796 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.004 local terms energy: -132.351292 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -144.301205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.301205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.301205 (E_RNA) where: Base-Base interactions energy: -72.297 where: short stacking energy: -32.030 Base-Backbone interact. energy: 0.926 local terms energy: -72.930352 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: 9.514 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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -126.843865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.843865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.843865 (E_RNA) where: Base-Base interactions energy: -46.076 where: short stacking energy: -39.314 Base-Backbone interact. energy: 0.092 local terms energy: -81.877961 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -548.474769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474769 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.046 local terms energy: -160.930052 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -537.754570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.754570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.754570 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.082 local terms energy: -159.907314 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -540.293115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.293115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.293115 (E_RNA) where: Base-Base interactions energy: -386.765 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.005 local terms energy: -153.523266 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -516.535657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.535657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.535657 (E_RNA) where: Base-Base interactions energy: -360.544 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.263 local terms energy: -155.728510 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -526.292874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.292874 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.005 local terms energy: -147.280114 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -507.333668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.333668 (E_RNA) where: Base-Base interactions energy: -370.500 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.013 local terms energy: -136.820562 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -479.166363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.166363 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.204 local terms energy: -128.771032 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -470.389514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.389514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.389514 (E_RNA) where: Base-Base interactions energy: -333.773 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.007 local terms energy: -136.609997 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -124.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.792166 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -19.845 Base-Backbone interact. energy: 0.708 local terms energy: -88.011977 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: 6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -121.899510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.899510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.899510 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -28.173 Base-Backbone interact. energy: 1.512 local terms energy: -88.127288 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: 4.888 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: 187 Temperature: 0.900000 Total energy: -545.123389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.123389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123389 (E_RNA) where: Base-Base interactions energy: -381.689 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.013 local terms energy: -163.420771 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -555.205815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205815 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.000 local terms energy: -174.532564 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -26.426 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: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -529.706418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.706418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.706418 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.310 local terms energy: -146.445125 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -504.929891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.929891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.929891 (E_RNA) where: Base-Base interactions energy: -353.797 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.678 local terms energy: -150.454238 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.446 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -515.007557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.007557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007557 (E_RNA) where: Base-Base interactions energy: -363.806 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.836 local terms energy: -150.365646 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.245 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -501.215242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.215242 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.001 local terms energy: -145.890935 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -504.301248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.301248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.301248 (E_RNA) where: Base-Base interactions energy: -358.646 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.198 local terms energy: -146.295613 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -461.645972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.645972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.645972 (E_RNA) where: Base-Base interactions energy: -333.884 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.015 local terms energy: -130.407914 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -147.385153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.385153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.385153 (E_RNA) where: Base-Base interactions energy: -57.902 where: short stacking energy: -52.438 Base-Backbone interact. energy: -0.502 local terms energy: -89.092531 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -121.836541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.836541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.836541 (E_RNA) where: Base-Base interactions energy: -34.772 where: short stacking energy: -33.258 Base-Backbone interact. energy: 0.683 local terms energy: -87.747020 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -557.186430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.186430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186430 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.292 local terms energy: -165.784288 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.561 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -539.750444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750444 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.499 local terms energy: -156.389527 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -536.125635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.125635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125635 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.046 local terms energy: -155.046506 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -43.004 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -526.539160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539160 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -146.939 Base-Backbone interact. energy: 0.024 local terms energy: -150.957550 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -517.016720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.016720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016720 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.007 local terms energy: -139.438347 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -502.116380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116380 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.806 local terms energy: -129.025700 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -493.710004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.710004 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.191 local terms energy: -135.523465 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -469.476623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.476623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.476623 (E_RNA) where: Base-Base interactions energy: -333.074 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.163 local terms energy: -138.594732 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.882 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: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -130.564523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.564523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.564523 (E_RNA) where: Base-Base interactions energy: -43.216 where: short stacking energy: -38.167 Base-Backbone interact. energy: 0.184 local terms energy: -88.267813 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: 2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -129.745846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.745846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.745846 (E_RNA) where: Base-Base interactions energy: -49.853 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.415 local terms energy: -79.478231 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -550.304845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304845 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.076 local terms energy: -159.692651 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -554.327890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327890 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.004 local terms energy: -158.713499 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -538.386924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.386924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386924 (E_RNA) where: Base-Base interactions energy: -386.125 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.003 local terms energy: -152.258659 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -526.708734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.708734 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.139 local terms energy: -152.425897 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -500.783595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.783595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.783595 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.048 local terms energy: -137.404915 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -497.176778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.176778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.176778 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -147.004 Base-Backbone interact. energy: 0.279 local terms energy: -135.344081 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -43.470 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -478.300818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.300818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.300818 (E_RNA) where: Base-Base interactions energy: -348.581 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.220 local terms energy: -129.499570 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -479.872770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.872770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.872770 (E_RNA) where: Base-Base interactions energy: -341.360 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.077 local terms energy: -139.729184 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -127.576133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.576133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.576133 (E_RNA) where: Base-Base interactions energy: -52.730 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.901 local terms energy: -73.945079 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: 3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -132.701899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.701899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.701899 (E_RNA) where: Base-Base interactions energy: -44.924 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.337 local terms energy: -87.441576 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -2.441 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -558.426018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426018 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.002 local terms energy: -169.487492 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -542.700862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.700862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700862 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.046 local terms energy: -163.034784 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -539.420484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.420484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.420484 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.001 local terms energy: -155.779073 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -546.638137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.638137 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.003 local terms energy: -165.558720 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -504.269309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.269309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.269309 (E_RNA) where: Base-Base interactions energy: -365.470 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.004 local terms energy: -138.794418 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -504.211555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.211555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.211555 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.007 local terms energy: -141.199922 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -477.129181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.129181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.129181 (E_RNA) where: Base-Base interactions energy: -340.410 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.043 local terms energy: -137.096590 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -467.595021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.595021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.595021 (E_RNA) where: Base-Base interactions energy: -333.092 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.002 local terms energy: -135.041318 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -144.179101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.179101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.179101 (E_RNA) where: Base-Base interactions energy: -49.635 where: short stacking energy: -49.819 Base-Backbone interact. energy: 0.308 local terms energy: -94.851828 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -19.154 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -120.785100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.785100 (E_RNA) where: Base-Base interactions energy: -41.509 where: short stacking energy: -37.374 Base-Backbone interact. energy: -0.415 local terms energy: -78.861352 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -555.227219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.227219 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.446 local terms energy: -159.566730 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -553.743940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743940 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.000 local terms energy: -160.880820 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -535.786457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786457 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.067 local terms energy: -151.146982 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -539.456645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.456645 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.000 local terms energy: -154.041296 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -46.691 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: 191 Temperature: 1.100000 Total energy: -510.380247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.380247 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.153 local terms energy: -151.670413 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -505.645835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.645835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.645835 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.015 local terms energy: -132.769103 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -481.437796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.437796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.437796 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.314 local terms energy: -132.636992 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -487.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.603235 (E_RNA) where: Base-Base interactions energy: -348.791 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.007 local terms energy: -138.805641 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -130.919155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.919155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.919155 (E_RNA) where: Base-Base interactions energy: -51.821 where: short stacking energy: -23.576 Base-Backbone interact. energy: 1.833 local terms energy: -80.931126 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: 7.226 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -123.354368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.354368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.354368 (E_RNA) where: Base-Base interactions energy: -48.548 where: short stacking energy: -43.394 Base-Backbone interact. energy: 0.197 local terms energy: -75.004025 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -2.858 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -560.706389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.706389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706389 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -158.892264 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.898 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -550.759531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759531 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.044 local terms energy: -155.527450 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -540.404348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404348 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.005 local terms energy: -157.566085 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -515.748713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.748713 (E_RNA) where: Base-Base interactions energy: -368.941 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.079 local terms energy: -146.793657 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -508.905707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905707 (E_RNA) where: Base-Base interactions energy: -362.921 where: short stacking energy: -145.705 Base-Backbone interact. energy: -2.074 local terms energy: -143.910487 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -514.710245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.710245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710245 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.049 local terms energy: -150.157296 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -491.665867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665867 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.250 local terms energy: -132.028395 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -496.810117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.810117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.810117 (E_RNA) where: Base-Base interactions energy: -360.787 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.012 local terms energy: -136.010478 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -43.917 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -140.938202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.938202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.938202 (E_RNA) where: Base-Base interactions energy: -52.168 where: short stacking energy: -22.119 Base-Backbone interact. energy: 0.676 local terms energy: -89.445645 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: 6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -129.740108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.740108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.740108 (E_RNA) where: Base-Base interactions energy: -42.984 where: short stacking energy: -41.430 Base-Backbone interact. energy: -0.352 local terms energy: -86.404051 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -567.964667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.964667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964667 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -164.155589 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -556.008394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008394 (E_RNA) where: Base-Base interactions energy: -393.706 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.005 local terms energy: -162.297713 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -538.216523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.216523 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.006 local terms energy: -164.943143 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -506.327590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.327590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.327590 (E_RNA) where: Base-Base interactions energy: -350.577 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.255 local terms energy: -155.495217 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -41.994 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -497.270940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.270940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.270940 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.234 local terms energy: -141.383358 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -510.025633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.025633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.025633 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.046 local terms energy: -150.381831 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.866 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: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -515.170215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.170215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170215 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.062 local terms energy: -137.254745 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.631 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -486.473903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.473903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.473903 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.074 local terms energy: -126.900373 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -131.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.837654 (E_RNA) where: Base-Base interactions energy: -50.513 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.855 local terms energy: -81.526458 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -14.659 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: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -118.055971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.055971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.055971 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.212 local terms energy: -76.876634 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -561.418141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418141 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.042 local terms energy: -164.619994 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -555.657122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.657122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657122 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.001 local terms energy: -165.488694 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -534.379060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379060 (E_RNA) where: Base-Base interactions energy: -382.634 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.014 local terms energy: -152.035309 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.850 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: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -524.638313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.638313 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -151.889 Base-Backbone interact. energy: 2.865 local terms energy: -153.171064 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -516.390243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.390243 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.013 local terms energy: -147.088813 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -516.148445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.148445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.148445 (E_RNA) where: Base-Base interactions energy: -364.951 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.044 local terms energy: -151.537949 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -494.639883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.639883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.639883 (E_RNA) where: Base-Base interactions energy: -343.805 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.574 local terms energy: -150.261375 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -45.841 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -477.439096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.439096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.439096 (E_RNA) where: Base-Base interactions energy: -335.172 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.073 local terms energy: -142.194481 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -42.785 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -162.253548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.253548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.253548 (E_RNA) where: Base-Base interactions energy: -67.343 where: short stacking energy: -57.867 Base-Backbone interact. energy: 0.614 local terms energy: -95.524331 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -148.960402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.960402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.960402 (E_RNA) where: Base-Base interactions energy: -52.375 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.937 local terms energy: -95.647943 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: 1.494 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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -559.309347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.309347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309347 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.004 local terms energy: -165.187731 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -544.288773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.288773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288773 (E_RNA) where: Base-Base interactions energy: -390.610 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.834 local terms energy: -152.845379 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.665 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -542.372387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372387 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.303 local terms energy: -154.745398 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.656 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -542.206913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206913 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.001 local terms energy: -158.423348 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -503.481787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.481787 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.049 local terms energy: -143.183923 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -495.931908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.931908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.931908 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.048 local terms energy: -131.761889 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -483.830320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.830320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830320 (E_RNA) where: Base-Base interactions energy: -349.092 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.148 local terms energy: -134.590411 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -42.193 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -480.311958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.311958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311958 (E_RNA) where: Base-Base interactions energy: -347.475 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.039 local terms energy: -132.798826 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -42.316 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -127.870755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.870755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.870755 (E_RNA) where: Base-Base interactions energy: -45.688 where: short stacking energy: -22.613 Base-Backbone interact. energy: 0.450 local terms energy: -82.632747 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -124.549270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.549270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.549270 (E_RNA) where: Base-Base interactions energy: -40.350 where: short stacking energy: -30.103 Base-Backbone interact. energy: 0.927 local terms energy: -85.126032 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: 2.078 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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -561.886933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886933 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.583 local terms energy: -169.102330 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -28.028 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -534.328492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.328492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.328492 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.301 local terms energy: -153.428906 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -543.085228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.085228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085228 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.003 local terms energy: -159.619746 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -524.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.056529 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.028 local terms energy: -164.228946 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -519.279197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.279197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.279197 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.022 local terms energy: -138.062787 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -519.634016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.634016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634016 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.315 local terms energy: -154.438048 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -490.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.580246 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.642 local terms energy: -146.909809 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -45.359 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -492.784254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.784254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784254 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.415 local terms energy: -141.127782 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -162.043386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.043386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.043386 (E_RNA) where: Base-Base interactions energy: -77.955 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.676 local terms energy: -83.412689 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -112.736648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.736648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.736648 (E_RNA) where: Base-Base interactions energy: -35.599 where: short stacking energy: -20.641 Base-Backbone interact. energy: -0.683 local terms energy: -79.829044 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: 5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -551.442324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442324 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.000 local terms energy: -156.394345 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -555.388563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.388563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388563 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.000 local terms energy: -160.821858 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -531.742605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742605 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.229 local terms energy: -149.802629 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -530.161512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.161512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.161512 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.005 local terms energy: -149.048069 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -492.940711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.940711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.940711 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.092 local terms energy: -139.459191 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -472.993526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.993526 (E_RNA) where: Base-Base interactions energy: -340.974 where: short stacking energy: -138.148 Base-Backbone interact. energy: -0.041 local terms energy: -133.948130 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -517.630111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.630111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.630111 (E_RNA) where: Base-Base interactions energy: -373.128 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.010 local terms energy: -144.491668 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -469.432871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.432871 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.007 local terms energy: -129.324687 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -41.734 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -145.517350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.517350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.517350 (E_RNA) where: Base-Base interactions energy: -50.919 where: short stacking energy: -27.035 Base-Backbone interact. energy: 2.390 local terms energy: -96.988021 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -0.314 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -129.132194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.132194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.132194 (E_RNA) where: Base-Base interactions energy: -43.266 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.640 local terms energy: -85.633198 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -559.885411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885411 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.001 local terms energy: -166.095865 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -548.339679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339679 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.006 local terms energy: -164.285035 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -534.866711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.866711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.866711 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.174 local terms energy: -151.927099 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -530.391761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.391761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.391761 (E_RNA) where: Base-Base interactions energy: -380.968 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.195 local terms energy: -149.231983 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -489.377426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.377426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.377426 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.044 local terms energy: -141.771269 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -41.361 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -509.764533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764533 (E_RNA) where: Base-Base interactions energy: -369.194 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.002 local terms energy: -140.825063 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -508.839196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.839196 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.134 local terms energy: -150.311026 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -469.319214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.319214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.319214 (E_RNA) where: Base-Base interactions energy: -335.171 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.104 local terms energy: -134.043456 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -130.838571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.838571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.838571 (E_RNA) where: Base-Base interactions energy: -49.223 where: short stacking energy: -41.653 Base-Backbone interact. energy: -0.145 local terms energy: -81.470286 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -116.333878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.333878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.333878 (E_RNA) where: Base-Base interactions energy: -30.384 where: short stacking energy: -29.447 Base-Backbone interact. energy: 1.966 local terms energy: -87.916043 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -559.154707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154707 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.004 local terms energy: -165.424474 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.531 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -544.017072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.017072 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.059 local terms energy: -161.680701 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -529.280519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.280519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280519 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.044 local terms energy: -152.592700 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -522.213072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213072 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -146.160 Base-Backbone interact. energy: 0.249 local terms energy: -146.096445 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.854 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -503.406632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.406632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.406632 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.042 local terms energy: -138.649150 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -514.253518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.253518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253518 (E_RNA) where: Base-Base interactions energy: -363.513 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.007 local terms energy: -150.732687 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -506.459789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.459789 (E_RNA) where: Base-Base interactions energy: -361.522 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.214 local terms energy: -144.723500 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -451.765268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.765268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.765268 (E_RNA) where: Base-Base interactions energy: -324.130 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.132 local terms energy: -127.503297 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.069 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: 199 Temperature: 1.300000 Total energy: -133.500045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.500045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.500045 (E_RNA) where: Base-Base interactions energy: -31.228 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.218 local terms energy: -102.054653 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -132.951857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.951857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.951857 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -31.815 Base-Backbone interact. energy: -1.239 local terms energy: -67.879442 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -2.346 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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -553.159975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159975 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.939495 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -552.819864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819864 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.289 local terms energy: -162.207840 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -533.010828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010828 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.010 local terms energy: -157.702428 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -516.610187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610187 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.001 local terms energy: -143.791743 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -495.478603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.478603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.478603 (E_RNA) where: Base-Base interactions energy: -350.351 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.327 local terms energy: -144.800461 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.106 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -511.111144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.111144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.111144 (E_RNA) where: Base-Base interactions energy: -365.988 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.015 local terms energy: -145.108599 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -492.246643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.246643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246643 (E_RNA) where: Base-Base interactions energy: -346.428 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.310 local terms energy: -145.709712 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -464.309180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.309180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.309180 (E_RNA) where: Base-Base interactions energy: -331.469 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.025 local terms energy: -132.815211 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -40.124 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -152.084265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.084265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.084265 (E_RNA) where: Base-Base interactions energy: -53.220 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.274 local terms energy: -98.590246 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -20.385 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -155.347205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.347205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.347205 (E_RNA) where: Base-Base interactions energy: -63.994 where: short stacking energy: -52.710 Base-Backbone interact. energy: 0.423 local terms energy: -91.776001 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -562.056332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056332 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.002 local terms energy: -165.789238 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -535.686966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686966 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.001 local terms energy: -160.729420 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.345 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -549.991696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991696 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.004 local terms energy: -158.652831 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -527.243437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243437 (E_RNA) where: Base-Base interactions energy: -367.147 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.191 local terms energy: -159.905647 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -495.401093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.401093 (E_RNA) where: Base-Base interactions energy: -359.621 where: short stacking energy: -128.593 Base-Backbone interact. energy: 0.539 local terms energy: -136.319082 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -41.935 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -495.741511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.741511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.741511 (E_RNA) where: Base-Base interactions energy: -362.370 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.085 local terms energy: -133.624800 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -490.901334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.901334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.901334 (E_RNA) where: Base-Base interactions energy: -342.763 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.146 local terms energy: -147.992047 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -40.832 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -448.933620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.933620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.933620 (E_RNA) where: Base-Base interactions energy: -321.741 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.067 local terms energy: -127.386535 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -128.235647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.235647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.235647 (E_RNA) where: Base-Base interactions energy: -52.454 where: short stacking energy: -14.400 Base-Backbone interact. energy: -0.350 local terms energy: -75.432441 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: 9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -125.522981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.522981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.522981 (E_RNA) where: Base-Base interactions energy: -39.708 where: short stacking energy: -39.708 Base-Backbone interact. energy: -1.185 local terms energy: -84.629872 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -1.445 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -551.712702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.712702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712702 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -158.975 Base-Backbone interact. energy: 0.870 local terms energy: -163.820793 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.900 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: 202 Temperature: 0.950000 Total energy: -546.744840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.744840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744840 (E_RNA) where: Base-Base interactions energy: -382.634 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.079 local terms energy: -164.032169 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -541.297264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.297264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.297264 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.011 local terms energy: -162.713007 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -515.119923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119923 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.005 local terms energy: -151.555970 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -512.657531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.657531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657531 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -146.397 Base-Backbone interact. energy: 1.844 local terms energy: -141.352948 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -27.281 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -509.185341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185341 (E_RNA) where: Base-Base interactions energy: -357.917 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.113 local terms energy: -151.156206 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.470 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -476.144423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.144423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.144423 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.128 local terms energy: -132.667864 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.062 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -462.679723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679723 (E_RNA) where: Base-Base interactions energy: -332.562 where: short stacking energy: -127.127 Base-Backbone interact. energy: 0.441 local terms energy: -130.558487 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.605 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -179.582926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.582926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.582926 (E_RNA) where: Base-Base interactions energy: -104.961 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.333 local terms energy: -74.288532 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -143.738693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.738693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.738693 (E_RNA) where: Base-Base interactions energy: -51.989 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.053 local terms energy: -91.696466 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -14.330 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -548.208859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208859 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.005 local terms energy: -162.153963 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -553.303348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303348 (E_RNA) where: Base-Base interactions energy: -395.704 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.004 local terms energy: -157.595745 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -51.939 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -539.558345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558345 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.099 local terms energy: -166.664011 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -518.629042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.629042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.629042 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -141.049 Base-Backbone interact. energy: 0.864 local terms energy: -152.932002 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -513.140935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.140935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140935 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.245 local terms energy: -148.562773 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -530.557807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557807 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.005 local terms energy: -160.323559 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.456 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: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -468.643732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.643732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.643732 (E_RNA) where: Base-Base interactions energy: -335.060 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.117 local terms energy: -133.467236 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -476.325743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.325743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.325743 (E_RNA) where: Base-Base interactions energy: -351.035 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.005 local terms energy: -125.285865 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -142.475318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.475318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.475318 (E_RNA) where: Base-Base interactions energy: -48.227 where: short stacking energy: -44.308 Base-Backbone interact. energy: -0.437 local terms energy: -93.811888 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -128.337633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.337633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.337633 (E_RNA) where: Base-Base interactions energy: -64.672 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.917 local terms energy: -63.077700 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -7.063 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: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -563.101422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101422 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.577 local terms energy: -168.804740 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -547.531630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.531630 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.016 local terms energy: -165.041473 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.111 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: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -536.494085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.494085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.494085 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.004 local terms energy: -155.376075 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -46.301 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -505.490980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.490980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490980 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.169 local terms energy: -153.720756 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -42.730 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -534.809795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809795 (E_RNA) where: Base-Base interactions energy: -383.694 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.005 local terms energy: -151.357668 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -509.104373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.104373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.104373 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.002 local terms energy: -153.414701 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -474.859047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.859047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.859047 (E_RNA) where: Base-Base interactions energy: -340.724 where: short stacking energy: -127.926 Base-Backbone interact. energy: -0.144 local terms energy: -136.004005 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -475.270029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.270029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.270029 (E_RNA) where: Base-Base interactions energy: -342.416 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.002 local terms energy: -136.950277 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -118.699860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.699860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.699860 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -34.165 Base-Backbone interact. energy: 0.227 local terms energy: -80.975100 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 3.597 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -123.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.225362 (E_RNA) where: Base-Base interactions energy: -38.760 where: short stacking energy: -15.145 Base-Backbone interact. energy: -0.158 local terms energy: -84.308176 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: 2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -548.436145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436145 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -151.405 Base-Backbone interact. energy: 0.525 local terms energy: -162.529216 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.870 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -551.351486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351486 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.123 local terms energy: -169.267620 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -539.115951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115951 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.013 local terms energy: -152.338487 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -538.564555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.564555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.564555 (E_RNA) where: Base-Base interactions energy: -388.301 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.358 local terms energy: -149.905648 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -529.499725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.499725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.499725 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.576 local terms energy: -155.865548 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -520.318696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318696 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.059 local terms energy: -154.565723 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.624 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -467.791836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.791836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791836 (E_RNA) where: Base-Base interactions energy: -323.520 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.108 local terms energy: -144.163222 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -39.640 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -477.075063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.075063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.075063 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.019 local terms energy: -144.358624 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -137.302709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.302709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.302709 (E_RNA) where: Base-Base interactions energy: -38.755 where: short stacking energy: -27.341 Base-Backbone interact. energy: -0.188 local terms energy: -98.359629 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -0.729 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: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -113.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.383642 (E_RNA) where: Base-Base interactions energy: -44.503 where: short stacking energy: -33.373 Base-Backbone interact. energy: -1.199 local terms energy: -67.682054 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -2.633 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -559.413841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413841 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.001 local terms energy: -169.787173 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -549.572296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.572296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572296 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.004 local terms energy: -163.640442 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.868 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -536.067182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067182 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -145.680 Base-Backbone interact. energy: 0.842 local terms energy: -153.342747 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -511.485832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485832 (E_RNA) where: Base-Base interactions energy: -372.320 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.419 local terms energy: -138.747001 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -523.886469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.886469 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.021 local terms energy: -146.188937 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -44.260 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -490.999478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999478 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -134.878 Base-Backbone interact. energy: -0.450 local terms energy: -132.419008 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -490.422519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422519 (E_RNA) where: Base-Base interactions energy: -343.278 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.001 local terms energy: -147.144201 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -476.190565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.190565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.190565 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.042 local terms energy: -124.933530 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -137.123563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.123563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.123563 (E_RNA) where: Base-Base interactions energy: -51.125 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.226 local terms energy: -86.698841 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -133.154453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.154453 (E_RNA) where: Base-Base interactions energy: -53.163 where: short stacking energy: -30.662 Base-Backbone interact. energy: -0.371 local terms energy: -79.620272 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: 0.446 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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -554.149216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.149216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149216 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.240 local terms energy: -170.998320 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.894 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: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -535.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562463 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.001 local terms energy: -162.649848 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.476 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -538.632385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.632385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.632385 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.014 local terms energy: -162.091418 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.105 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -516.434120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.434120 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.009 local terms energy: -145.868580 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -516.276743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.276743 (E_RNA) where: Base-Base interactions energy: -371.692 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.002 local terms energy: -144.582764 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -513.069916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.069916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.069916 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.050 local terms energy: -139.292587 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -497.835927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.835927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835927 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.036 local terms energy: -139.214817 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -485.839027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.839027 (E_RNA) where: Base-Base interactions energy: -337.530 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.150 local terms energy: -148.158126 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -130.248123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.248123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.248123 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -40.785 Base-Backbone interact. energy: -0.513 local terms energy: -82.556413 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -127.901481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901481 (E_RNA) where: Base-Base interactions energy: -48.701 where: short stacking energy: -41.621 Base-Backbone interact. energy: 1.399 local terms energy: -82.542374 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: 2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -559.315597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315597 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.367 local terms energy: -167.545915 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -531.186087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.186087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.186087 (E_RNA) where: Base-Base interactions energy: -378.786 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.011 local terms energy: -152.388893 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -537.118751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.118751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.118751 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.002 local terms energy: -155.465064 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -512.003326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.003326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003326 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.010 local terms energy: -149.443352 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -508.635161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.635161 (E_RNA) where: Base-Base interactions energy: -366.560 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.001 local terms energy: -142.073853 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -522.748682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.748682 (E_RNA) where: Base-Base interactions energy: -366.675 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.005 local terms energy: -156.586816 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -494.483392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.483392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483392 (E_RNA) where: Base-Base interactions energy: -352.129 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.006 local terms energy: -142.348528 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -459.790482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.790482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.790482 (E_RNA) where: Base-Base interactions energy: -327.608 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.525 local terms energy: -132.831710 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -122.979847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.979847 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -39.903 Base-Backbone interact. energy: -0.401 local terms energy: -79.198426 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -118.199021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.199021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.199021 (E_RNA) where: Base-Base interactions energy: -37.474 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.112 local terms energy: -80.613344 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: 9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -562.686145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686145 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.120 local terms energy: -163.437339 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -539.382822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.382822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.382822 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.415 local terms energy: -158.640892 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -528.361623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.361623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.361623 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.003 local terms energy: -153.363166 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -533.025602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.025602 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.005 local terms energy: -154.475957 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -516.580390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.580390 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -142.172 Base-Backbone interact. energy: 0.015 local terms energy: -151.904099 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -494.181733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.181733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.181733 (E_RNA) where: Base-Base interactions energy: -343.154 where: short stacking energy: -133.611 Base-Backbone interact. energy: -1.158 local terms energy: -149.869852 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -502.281166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.281166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.281166 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.102 local terms energy: -138.447600 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -446.578551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.578551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.578551 (E_RNA) where: Base-Base interactions energy: -313.801 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.086 local terms energy: -132.691363 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.684 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -164.105562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.105562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.105562 (E_RNA) where: Base-Base interactions energy: -85.627 where: short stacking energy: -40.918 Base-Backbone interact. energy: 0.090 local terms energy: -78.568789 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -115.759665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.759665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.759665 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -28.677 Base-Backbone interact. energy: -1.261 local terms energy: -80.947632 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -539.586183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586183 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.004 local terms energy: -148.066563 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.068 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -548.720242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.720242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720242 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -153.463 Base-Backbone interact. energy: 1.234 local terms energy: -159.343656 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -546.216883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.216883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216883 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.004 local terms energy: -159.594452 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -519.311451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.311451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311451 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.001 local terms energy: -149.741244 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -43.305 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -504.520648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.520648 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -144.715 Base-Backbone interact. energy: -0.409 local terms energy: -147.948101 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -494.534444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.534444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534444 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.319 local terms energy: -142.413689 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -471.052430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.052430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.052430 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.224 local terms energy: -130.503114 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -456.783181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.783181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.783181 (E_RNA) where: Base-Base interactions energy: -326.803 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.389 local terms energy: -129.591581 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -142.446373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.446373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.446373 (E_RNA) where: Base-Base interactions energy: -54.100 where: short stacking energy: -43.635 Base-Backbone interact. energy: -0.251 local terms energy: -88.825830 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -17.234 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: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -122.277137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.277137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.277137 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -31.715 Base-Backbone interact. energy: -0.415 local terms energy: -84.439856 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: 10.922 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -549.679624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679624 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.045 local terms energy: -164.738491 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -554.824127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.824127 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.005 local terms energy: -164.154275 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.335 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: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -530.273121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.273121 (E_RNA) where: Base-Base interactions energy: -374.776 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.000 local terms energy: -155.496729 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -528.216393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.216393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.216393 (E_RNA) where: Base-Base interactions energy: -381.560 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.415 local terms energy: -146.840980 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -526.950721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950721 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.001 local terms energy: -147.928273 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.242 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -494.330560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.330560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.330560 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.319 local terms energy: -135.715449 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -41.470 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -478.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.916415 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -134.629 Base-Backbone interact. energy: -0.131 local terms energy: -139.469789 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -467.016572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.016572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.016572 (E_RNA) where: Base-Base interactions energy: -336.934 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.585 local terms energy: -129.497761 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.528 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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -148.469383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.469383 (E_RNA) where: Base-Base interactions energy: -53.094 where: short stacking energy: -46.108 Base-Backbone interact. energy: -0.005 local terms energy: -95.707185 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -125.224403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224403 (E_RNA) where: Base-Base interactions energy: -52.812 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.439 local terms energy: -71.973430 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -2.576 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -557.848810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848810 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.003 local terms energy: -161.094731 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -547.634159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634159 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.000 local terms energy: -162.001462 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -538.869834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.869834 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.015 local terms energy: -158.029724 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -19.450 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -530.588461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.588461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588461 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -150.736 Base-Backbone interact. energy: -0.013 local terms energy: -157.930489 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -499.549939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.549939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.549939 (E_RNA) where: Base-Base interactions energy: -352.360 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.027 local terms energy: -148.212526 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -516.582937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.582937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582937 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.002 local terms energy: -151.918218 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -490.212086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.212086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.212086 (E_RNA) where: Base-Base interactions energy: -359.742 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.013 local terms energy: -130.456871 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -485.425080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.425080 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.568 local terms energy: -132.292042 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -144.357959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.357959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.357959 (E_RNA) where: Base-Base interactions energy: -38.979 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.379 local terms energy: -104.999443 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -3.305 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -126.790021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.790021 (E_RNA) where: Base-Base interactions energy: -55.027 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.697 local terms energy: -71.065702 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -2.913 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -557.484711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.484711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.484711 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.002 local terms energy: -161.704569 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.526 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -539.807629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.807629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807629 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.002 local terms energy: -157.828246 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.683 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -554.006001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006001 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.291 local terms energy: -173.311920 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -507.744920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.744920 (E_RNA) where: Base-Base interactions energy: -358.850 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.069 local terms energy: -149.594740 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -523.745947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.745947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.745947 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -151.908 Base-Backbone interact. energy: 3.026 local terms energy: -154.820483 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -491.850633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.850633 (E_RNA) where: Base-Base interactions energy: -345.992 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.106 local terms energy: -145.752751 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -509.482076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.482076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.482076 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.007 local terms energy: -140.249625 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -462.743592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743592 (E_RNA) where: Base-Base interactions energy: -324.987 where: short stacking energy: -127.284 Base-Backbone interact. energy: 0.803 local terms energy: -138.587701 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -164.668472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.668472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.668472 (E_RNA) where: Base-Base interactions energy: -72.982 where: short stacking energy: -50.006 Base-Backbone interact. energy: -0.694 local terms energy: -90.992573 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -133.370216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.370216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.370216 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -40.883 Base-Backbone interact. energy: 3.011 local terms energy: -79.261059 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: 5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -550.941849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.941849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941849 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.001 local terms energy: -163.934110 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -536.473739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.473739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473739 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.001 local terms energy: -161.841994 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -546.598941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.598941 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.063 local terms energy: -157.376852 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.047 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: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -516.125689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.125689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125689 (E_RNA) where: Base-Base interactions energy: -377.549 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.048 local terms energy: -138.529382 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -44.138 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -511.374356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.374356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.374356 (E_RNA) where: Base-Base interactions energy: -363.313 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.261 local terms energy: -147.800484 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -514.437931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437931 (E_RNA) where: Base-Base interactions energy: -364.673 where: short stacking energy: -139.648 Base-Backbone interact. energy: 1.244 local terms energy: -151.152561 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -516.400246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.400246 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.039 local terms energy: -148.839390 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -468.842772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.842772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.842772 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.202 local terms energy: -132.139006 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -40.498 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: 214 Temperature: 1.300000 Total energy: -151.958357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.958357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.958357 (E_RNA) where: Base-Base interactions energy: -60.962 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.670 local terms energy: -90.326438 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -125.837801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.837801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.837801 (E_RNA) where: Base-Base interactions energy: -53.920 where: short stacking energy: -44.309 Base-Backbone interact. energy: 0.214 local terms energy: -72.132030 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -555.040730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.040730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040730 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.001 local terms energy: -165.502701 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.395 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -547.339990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.339990 (E_RNA) where: Base-Base interactions energy: -382.039 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.006 local terms energy: -165.294974 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -23.163 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -519.975450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.975450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.975450 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.046 local terms energy: -154.947325 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -515.118446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.118446 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.019 local terms energy: -135.728919 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -45.162 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -502.646617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.646617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.646617 (E_RNA) where: Base-Base interactions energy: -365.861 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.001 local terms energy: -137.253742 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -524.545990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.545990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545990 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.490 local terms energy: -145.463262 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -496.933467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.933467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.933467 (E_RNA) where: Base-Base interactions energy: -350.949 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.496 local terms energy: -145.488784 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -44.629 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -486.335711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.335711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.335711 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -130.317 Base-Backbone interact. energy: 1.565 local terms energy: -144.213599 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -41.031 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -127.850391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.850391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.850391 (E_RNA) where: Base-Base interactions energy: -43.931 where: short stacking energy: -40.736 Base-Backbone interact. energy: -0.303 local terms energy: -83.616431 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -135.628383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.628383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.628383 (E_RNA) where: Base-Base interactions energy: -56.432 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.046 local terms energy: -79.150270 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -1.547 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -548.884624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884624 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -154.729946 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.389 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: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -543.385595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.385595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385595 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -154.951 Base-Backbone interact. energy: 0.275 local terms energy: -155.627990 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -524.921305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.921305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.921305 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.240 local terms energy: -151.146554 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -43.817 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -521.937725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.937725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.937725 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.204 local terms energy: -151.378511 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -512.696014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.696014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.696014 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.013 local terms energy: -144.896785 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -491.744493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.744493 (E_RNA) where: Base-Base interactions energy: -356.908 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.018 local terms energy: -134.818869 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -491.714814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.714814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714814 (E_RNA) where: Base-Base interactions energy: -351.166 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.005 local terms energy: -140.543848 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -493.637634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.637634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637634 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -142.713 Base-Backbone interact. energy: 0.399 local terms energy: -130.795567 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -126.970552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.970552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.970552 (E_RNA) where: Base-Base interactions energy: -35.949 where: short stacking energy: -32.320 Base-Backbone interact. energy: 0.433 local terms energy: -91.454242 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -3.205 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -127.304250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.304250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.304250 (E_RNA) where: Base-Base interactions energy: -44.071 where: short stacking energy: -19.052 Base-Backbone interact. energy: -1.148 local terms energy: -82.084802 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -550.880826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880826 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.038 local terms energy: -161.857481 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -549.311648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.311648 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.660 local terms energy: -157.090442 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -46.875 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -531.586315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.586315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586315 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.159 local terms energy: -147.638426 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -519.529938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.529938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529938 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.232 local terms energy: -150.584234 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -19.981 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -502.319213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319213 (E_RNA) where: Base-Base interactions energy: -357.362 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.006 local terms energy: -144.951477 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -507.777406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777406 (E_RNA) where: Base-Base interactions energy: -356.912 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.159 local terms energy: -150.705785 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -494.368251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.368251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.368251 (E_RNA) where: Base-Base interactions energy: -356.775 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.727 local terms energy: -136.865837 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -512.137067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.137067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137067 (E_RNA) where: Base-Base interactions energy: -364.883 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.002 local terms energy: -148.919146 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -144.292097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.292097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.292097 (E_RNA) where: Base-Base interactions energy: -53.285 where: short stacking energy: -36.574 Base-Backbone interact. energy: 0.358 local terms energy: -91.365016 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -126.615441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.615441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.615441 (E_RNA) where: Base-Base interactions energy: -42.219 where: short stacking energy: -25.479 Base-Backbone interact. energy: -0.256 local terms energy: -86.466139 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: 2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -556.464094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464094 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.045 local terms energy: -170.519235 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -544.023405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023405 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.002 local terms energy: -166.098354 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.337 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -523.750645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750645 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.154 local terms energy: -151.013084 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -535.124858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.124858 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.003 local terms energy: -151.296582 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.086 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -497.821403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.821403 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.129 local terms energy: -141.465760 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -493.684125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.684125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.684125 (E_RNA) where: Base-Base interactions energy: -356.063 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.096 local terms energy: -137.524819 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -497.099797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.099797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099797 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.214 local terms energy: -142.983063 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -482.693109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.693109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693109 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.013 local terms energy: -134.449259 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -136.515074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.515074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.515074 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.107 local terms energy: -94.367296 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -20.905 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -129.644094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.644094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.644094 (E_RNA) where: Base-Base interactions energy: -44.887 where: short stacking energy: -38.133 Base-Backbone interact. energy: -1.202 local terms energy: -83.554865 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -2.536 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -554.604746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.604746 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.006 local terms energy: -163.549960 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -50.595 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -547.677158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677158 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.005 local terms energy: -158.453612 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -530.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514503 (E_RNA) where: Base-Base interactions energy: -378.758 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.007 local terms energy: -152.154448 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -528.559776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.559776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.559776 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.023 local terms energy: -147.526684 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -21.992 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -498.734832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.734832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.734832 (E_RNA) where: Base-Base interactions energy: -356.635 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.150 local terms energy: -143.001065 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -509.258230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.258230 (E_RNA) where: Base-Base interactions energy: -365.243 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.003 local terms energy: -144.011459 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -498.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.110847 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.320 local terms energy: -146.467591 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -449.765660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.765660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.765660 (E_RNA) where: Base-Base interactions energy: -325.159 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.071 local terms energy: -124.536497 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -39.898 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: 219 Temperature: 1.300000 Total energy: -135.334920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.334920 (E_RNA) where: Base-Base interactions energy: -44.616 where: short stacking energy: -38.193 Base-Backbone interact. energy: -0.696 local terms energy: -90.022903 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -124.178736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.178736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.178736 (E_RNA) where: Base-Base interactions energy: -45.056 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.216 local terms energy: -78.906746 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -2.275 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -558.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.725728 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.000 local terms energy: -165.694585 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -547.370788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370788 (E_RNA) where: Base-Base interactions energy: -377.333 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.164 local terms energy: -169.874048 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -535.123580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.123580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123580 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.017 local terms energy: -153.717547 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.533 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: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -511.454818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.454818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454818 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.054 local terms energy: -150.759010 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -529.007643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007643 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.002 local terms energy: -145.036921 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -497.274118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.274118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.274118 (E_RNA) where: Base-Base interactions energy: -355.665 where: short stacking energy: -136.729 Base-Backbone interact. energy: -0.534 local terms energy: -141.075283 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -43.139 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -504.403612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.403612 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.054 local terms energy: -137.316312 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -466.435847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.435847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.435847 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.180 local terms energy: -136.099989 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -148.757331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.757331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.757331 (E_RNA) where: Base-Base interactions energy: -60.882 where: short stacking energy: -32.341 Base-Backbone interact. energy: -0.163 local terms energy: -87.712922 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -120.238946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.238946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.238946 (E_RNA) where: Base-Base interactions energy: -33.051 where: short stacking energy: -17.557 Base-Backbone interact. energy: -1.492 local terms energy: -85.695532 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -551.854790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854790 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -166.028677 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -535.436486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436486 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -153.062 Base-Backbone interact. energy: -1.124 local terms energy: -153.550724 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -524.463877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.463877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463877 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.893 local terms energy: -146.578251 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -47.442 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -529.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.560962 (E_RNA) where: Base-Base interactions energy: -372.581 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.009 local terms energy: -157.441217 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -518.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.302835 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.257 local terms energy: -149.153975 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -514.095277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.095277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.095277 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.004 local terms energy: -145.312566 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -499.084208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.084208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.084208 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.190 local terms energy: -146.484634 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -472.407563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.407563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.407563 (E_RNA) where: Base-Base interactions energy: -333.075 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.340 local terms energy: -138.992598 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -137.957837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.957837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.957837 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -35.877 Base-Backbone interact. energy: -1.877 local terms energy: -89.158535 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -9.979 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -124.543125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.543125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.543125 (E_RNA) where: Base-Base interactions energy: -41.875 where: short stacking energy: -37.351 Base-Backbone interact. energy: -0.540 local terms energy: -82.128365 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -559.779745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.779745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779745 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.005 local terms energy: -163.198675 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -541.777020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777020 (E_RNA) where: Base-Base interactions energy: -387.065 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.014 local terms energy: -154.698846 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -540.052904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052904 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.123 local terms energy: -157.126417 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.378 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -526.751640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.751640 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -149.360 Base-Backbone interact. energy: 2.883 local terms energy: -156.148603 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.326 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -507.523404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.523404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.523404 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.367 local terms energy: -148.400859 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.781 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: 222 Temperature: 1.150000 Total energy: -500.046311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046311 (E_RNA) where: Base-Base interactions energy: -358.462 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.060 local terms energy: -141.524254 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -46.334 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: 222 Temperature: 1.200000 Total energy: -500.733994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.733994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.733994 (E_RNA) where: Base-Base interactions energy: -352.871 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.029 local terms energy: -147.834077 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -46.856 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -488.942619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.942619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942619 (E_RNA) where: Base-Base interactions energy: -352.966 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.066 local terms energy: -135.910424 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -150.346624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.346624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.346624 (E_RNA) where: Base-Base interactions energy: -60.992 where: short stacking energy: -47.520 Base-Backbone interact. energy: -1.694 local terms energy: -87.660827 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -7.153 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -124.363275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.363275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.363275 (E_RNA) where: Base-Base interactions energy: -52.421 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.995 local terms energy: -70.947175 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -3.386 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -550.502916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502916 (E_RNA) where: Base-Base interactions energy: -385.588 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.043 local terms energy: -165.678954 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -531.666452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666452 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.239 local terms energy: -157.300977 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -541.933792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.933792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933792 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.001 local terms energy: -153.751438 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -523.296360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.296360 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.317 local terms energy: -151.927777 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.371 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: 223 Temperature: 1.100000 Total energy: -503.764247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764247 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.022 local terms energy: -151.970458 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.126 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: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -488.398795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398795 (E_RNA) where: Base-Base interactions energy: -357.065 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.001 local terms energy: -131.332735 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -483.190353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.190353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.190353 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -134.838 Base-Backbone interact. energy: 0.253 local terms energy: -144.187755 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -493.299467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.299467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.299467 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.103 local terms energy: -129.752843 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -128.840982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.840982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.840982 (E_RNA) where: Base-Base interactions energy: -38.177 where: short stacking energy: -38.177 Base-Backbone interact. energy: -0.280 local terms energy: -90.384277 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -149.590843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.590843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.590843 (E_RNA) where: Base-Base interactions energy: -48.191 where: short stacking energy: -38.550 Base-Backbone interact. energy: -0.327 local terms energy: -101.072260 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -558.840908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840908 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.949413 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -536.705869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.705869 (E_RNA) where: Base-Base interactions energy: -378.708 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.079 local terms energy: -157.978830 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -532.281198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.281198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.281198 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.038 local terms energy: -152.847897 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -542.070774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070774 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.002 local terms energy: -163.959082 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -499.677429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.677429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677429 (E_RNA) where: Base-Base interactions energy: -349.008 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.673 local terms energy: -149.995997 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -507.598893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.598893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.598893 (E_RNA) where: Base-Base interactions energy: -363.497 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.011 local terms energy: -144.090754 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -477.339178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.339178 (E_RNA) where: Base-Base interactions energy: -344.323 where: short stacking energy: -140.265 Base-Backbone interact. energy: -1.444 local terms energy: -131.572463 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -42.269 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -465.778321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.778321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.778321 (E_RNA) where: Base-Base interactions energy: -330.245 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.436 local terms energy: -135.097094 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -117.528916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.528916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.528916 (E_RNA) where: Base-Base interactions energy: -39.324 where: short stacking energy: -28.689 Base-Backbone interact. energy: 0.929 local terms energy: -79.133623 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: 2.676 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: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -120.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.661851 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -34.737 Base-Backbone interact. energy: -0.868 local terms energy: -69.426167 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: 2.212 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -552.746539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.746539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746539 (E_RNA) where: Base-Base interactions energy: -389.950 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.001 local terms energy: -163.625479 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -27.305 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: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -548.690836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690836 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.008 local terms energy: -159.329804 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -538.155780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.155780 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.493 local terms energy: -152.095689 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -520.598945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.598945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.598945 (E_RNA) where: Base-Base interactions energy: -369.834 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.078 local terms energy: -151.246548 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -502.604699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.604699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.604699 (E_RNA) where: Base-Base interactions energy: -356.639 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.023 local terms energy: -145.942004 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -492.147149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.147149 (E_RNA) where: Base-Base interactions energy: -358.340 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.102 local terms energy: -133.705446 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -492.833456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.833456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.833456 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.292 local terms energy: -128.653333 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -43.115 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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -484.884343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.884343 (E_RNA) where: Base-Base interactions energy: -336.858 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.003 local terms energy: -148.022717 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -140.947732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.947732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.947732 (E_RNA) where: Base-Base interactions energy: -44.603 where: short stacking energy: -40.327 Base-Backbone interact. energy: 0.359 local terms energy: -96.704043 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -129.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.801979 (E_RNA) where: Base-Base interactions energy: -52.337 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.103 local terms energy: -77.362267 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -546.549958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.549958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.549958 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.003 local terms energy: -161.007284 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -541.960607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960607 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.156 local terms energy: -165.541157 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -537.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.933818 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.003 local terms energy: -160.325770 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -510.264099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.264099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264099 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.006 local terms energy: -136.402864 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -500.248218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.248218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248218 (E_RNA) where: Base-Base interactions energy: -357.698 where: short stacking energy: -144.472 Base-Backbone interact. energy: -1.348 local terms energy: -141.202119 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -44.561 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -500.931212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931212 (E_RNA) where: Base-Base interactions energy: -356.795 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.000 local terms energy: -144.135528 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -486.334248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.334248 (E_RNA) where: Base-Base interactions energy: -352.121 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.211 local terms energy: -134.002422 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -489.906671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.906671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.906671 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.050 local terms energy: -141.758001 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -191.191934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.191934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.191934 (E_RNA) where: Base-Base interactions energy: -111.639 where: short stacking energy: -53.618 Base-Backbone interact. energy: -0.268 local terms energy: -80.274231 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -143.481672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.481672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.481672 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -40.243 Base-Backbone interact. energy: 0.330 local terms energy: -90.362737 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -552.482431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482431 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.002 local terms energy: -152.149760 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -549.289608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289608 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.001 local terms energy: -159.942421 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -550.932917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.932917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932917 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.000 local terms energy: -164.461115 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.888 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -514.068580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.068580 (E_RNA) where: Base-Base interactions energy: -368.042 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.016 local terms energy: -146.009852 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -502.512310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.512310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512310 (E_RNA) where: Base-Base interactions energy: -357.736 where: short stacking energy: -145.590 Base-Backbone interact. energy: 1.285 local terms energy: -146.061209 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -490.868895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.868895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.868895 (E_RNA) where: Base-Base interactions energy: -353.975 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.153 local terms energy: -136.741464 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -490.153078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.153078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.153078 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.007 local terms energy: -143.847446 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -475.627236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.627236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.627236 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.193 local terms energy: -131.994582 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -136.917436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.917436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.917436 (E_RNA) where: Base-Base interactions energy: -49.835 where: short stacking energy: -48.723 Base-Backbone interact. energy: -0.378 local terms energy: -88.929594 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -132.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.098376 (E_RNA) where: Base-Base interactions energy: -61.146 where: short stacking energy: -28.497 Base-Backbone interact. energy: -0.293 local terms energy: -70.761192 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -0.326 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: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -557.842551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842551 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.015 local terms energy: -160.243887 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -529.416904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416904 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.113 local terms energy: -156.779986 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -518.209803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209803 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.052 local terms energy: -152.259844 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -537.062675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062675 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.307 local terms energy: -149.189633 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -507.524721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.524721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.524721 (E_RNA) where: Base-Base interactions energy: -354.821 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.183 local terms energy: -152.520413 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -491.132486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.132486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.132486 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.330 local terms energy: -136.361048 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -489.817581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.817581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.817581 (E_RNA) where: Base-Base interactions energy: -345.672 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.588 local terms energy: -144.471501 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -451.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.925167 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.128 local terms energy: -131.594607 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -155.953481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.953481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.953481 (E_RNA) where: Base-Base interactions energy: -78.982 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.167 local terms energy: -76.804639 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: 4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -121.371371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.371371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.371371 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.365 local terms energy: -78.665511 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -558.933834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.933834 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.043 local terms energy: -158.654403 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.878 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: 229 Temperature: 0.950000 Total energy: -542.383885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.383885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383885 (E_RNA) where: Base-Base interactions energy: -376.597 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.002 local terms energy: -165.784345 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -533.191618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191618 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.001 local terms energy: -140.876556 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -526.584582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584582 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.004 local terms energy: -143.649774 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -505.592302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.592302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.592302 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.137 local terms energy: -153.268272 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -502.474108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474108 (E_RNA) where: Base-Base interactions energy: -357.302 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.040 local terms energy: -145.132260 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -43.909 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -477.974343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.974343 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.003 local terms energy: -136.969989 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -438.886014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.886014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.886014 (E_RNA) where: Base-Base interactions energy: -316.834 where: short stacking energy: -121.052 Base-Backbone interact. energy: 0.746 local terms energy: -122.798379 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -142.744423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.744423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.744423 (E_RNA) where: Base-Base interactions energy: -61.026 where: short stacking energy: -31.843 Base-Backbone interact. energy: -2.006 local terms energy: -79.711848 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: 6.314 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -115.224836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.224836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.224836 (E_RNA) where: Base-Base interactions energy: -37.646 where: short stacking energy: -29.404 Base-Backbone interact. energy: 0.227 local terms energy: -77.806112 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: 7.206 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -557.451637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.451637 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.644 local terms energy: -163.215689 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -538.175140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.175140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.175140 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.001 local terms energy: -162.976422 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -542.459419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459419 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.052 local terms energy: -165.316117 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -535.579162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579162 (E_RNA) where: Base-Base interactions energy: -384.385 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.006 local terms energy: -151.188503 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -502.342955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.342955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.342955 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.124 local terms energy: -143.055447 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -503.427044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.427044 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -145.104 Base-Backbone interact. energy: 0.399 local terms energy: -136.565792 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -46.076 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -497.810323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.810323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.810323 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -144.479 Base-Backbone interact. energy: -0.065 local terms energy: -142.712449 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -423.812433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.812433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.812433 (E_RNA) where: Base-Base interactions energy: -307.148 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.859 local terms energy: -115.804711 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -18.424 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -125.713685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.713685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.713685 (E_RNA) where: Base-Base interactions energy: -36.602 where: short stacking energy: -12.275 Base-Backbone interact. energy: -1.047 local terms energy: -88.064814 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: 11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -114.488064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.488064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.488064 (E_RNA) where: Base-Base interactions energy: -36.562 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.490 local terms energy: -77.435248 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: 5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -548.006214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006214 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.006 local terms energy: -165.981453 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -556.201693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201693 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.295 local terms energy: -171.479163 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -26.125 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: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -532.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463625 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.013 local terms energy: -156.327097 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -510.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938734 (E_RNA) where: Base-Base interactions energy: -367.093 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.248 local terms energy: -143.597798 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.440 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -520.131282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131282 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.001 local terms energy: -152.299934 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.028 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -497.199326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.199326 (E_RNA) where: Base-Base interactions energy: -346.542 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.047 local terms energy: -151.014053 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -484.931338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.931338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.931338 (E_RNA) where: Base-Base interactions energy: -346.059 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.004 local terms energy: -138.962041 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -420.740416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.740416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.740416 (E_RNA) where: Base-Base interactions energy: -300.508 where: short stacking energy: -114.254 Base-Backbone interact. energy: -0.239 local terms energy: -119.993290 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -127.291627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.291627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.291627 (E_RNA) where: Base-Base interactions energy: -43.042 where: short stacking energy: -38.694 Base-Backbone interact. energy: -1.177 local terms energy: -83.399478 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -121.825367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.825367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.825367 (E_RNA) where: Base-Base interactions energy: -54.974 where: short stacking energy: -29.788 Base-Backbone interact. energy: -0.839 local terms energy: -66.012640 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: 11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -550.675527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675527 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.004 local terms energy: -163.234522 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -549.468350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468350 (E_RNA) where: Base-Base interactions energy: -395.914 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.001 local terms energy: -153.553683 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -539.147553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.147553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147553 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.002 local terms energy: -158.546130 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -509.651860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.651860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.651860 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.082 local terms energy: -155.127605 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -514.892010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.892010 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.190 local terms energy: -147.997874 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -490.289639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.289639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.289639 (E_RNA) where: Base-Base interactions energy: -349.715 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.002 local terms energy: -140.572132 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -504.416435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.416435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.416435 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.006 local terms energy: -154.505222 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -43.825 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -442.242463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.242463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242463 (E_RNA) where: Base-Base interactions energy: -317.540 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.046 local terms energy: -126.848272 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -133.398563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.398563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.398563 (E_RNA) where: Base-Base interactions energy: -57.232 where: short stacking energy: -33.402 Base-Backbone interact. energy: 1.048 local terms energy: -77.214767 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: 7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -122.244828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.244828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.244828 (E_RNA) where: Base-Base interactions energy: -38.997 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.417 local terms energy: -84.780666 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -17.312 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: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -558.147015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147015 (E_RNA) where: Base-Base interactions energy: -396.567 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.045 local terms energy: -161.534758 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -552.592746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.592746 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.001 local terms energy: -154.735339 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -537.940228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.940228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940228 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.012 local terms energy: -149.954111 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.169 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -543.907318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.907318 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.019 local terms energy: -165.805032 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -27.126 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -506.831600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.831600 (E_RNA) where: Base-Base interactions energy: -372.906 where: short stacking energy: -158.625 Base-Backbone interact. energy: 1.019 local terms energy: -134.944727 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -494.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862987 (E_RNA) where: Base-Base interactions energy: -354.925 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.012 local terms energy: -139.926070 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -500.803762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.803762 (E_RNA) where: Base-Base interactions energy: -354.490 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.176 local terms energy: -146.165228 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -443.231740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.231740 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -120.098 Base-Backbone interact. energy: 1.013 local terms energy: -128.424245 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -135.250900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.250900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250900 (E_RNA) where: Base-Base interactions energy: -46.172 where: short stacking energy: -26.414 Base-Backbone interact. energy: 0.699 local terms energy: -89.778238 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -132.128478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.128478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.128478 (E_RNA) where: Base-Base interactions energy: -47.605 where: short stacking energy: -39.717 Base-Backbone interact. energy: -0.406 local terms energy: -84.117944 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -555.250648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.250648 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.004 local terms energy: -168.923802 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -542.796710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.796710 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -148.298 Base-Backbone interact. energy: 1.570 local terms energy: -164.377186 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.628 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: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -551.521984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.521984 (E_RNA) where: Base-Base interactions energy: -390.005 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.003 local terms energy: -161.513798 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -526.741060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.741060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.741060 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.010 local terms energy: -156.398688 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -502.751160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.751160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.751160 (E_RNA) where: Base-Base interactions energy: -355.349 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.020 local terms energy: -147.382128 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -504.191094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.191094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.191094 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.415 local terms energy: -138.748051 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -492.426432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.426432 (E_RNA) where: Base-Base interactions energy: -350.280 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.033 local terms energy: -142.649449 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -421.259620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.259620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.259620 (E_RNA) where: Base-Base interactions energy: -308.110 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.150 local terms energy: -115.560077 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.135 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: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -133.182397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.182397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.182397 (E_RNA) where: Base-Base interactions energy: -50.694 where: short stacking energy: -44.327 Base-Backbone interact. energy: -1.225 local terms energy: -81.264186 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: 2.205 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: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -125.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.539850 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -22.182 Base-Backbone interact. energy: -0.445 local terms energy: -83.478223 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -558.896494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.896494 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.001 local terms energy: -167.316137 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -555.395273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.395273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395273 (E_RNA) where: Base-Base interactions energy: -391.305 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.001 local terms energy: -164.089503 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -540.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238400 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.010 local terms energy: -157.548468 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -503.642129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642129 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -136.127 Base-Backbone interact. energy: 0.904 local terms energy: -139.811941 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -505.740145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.740145 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.045 local terms energy: -150.701268 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -503.436609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.436609 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.042 local terms energy: -138.130855 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -496.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661333 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -144.678 Base-Backbone interact. energy: 0.133 local terms energy: -137.880224 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -443.813785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.813785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.813785 (E_RNA) where: Base-Base interactions energy: -317.734 where: short stacking energy: -120.135 Base-Backbone interact. energy: 0.551 local terms energy: -126.630851 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -37.184 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -124.840245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.840245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.840245 (E_RNA) where: Base-Base interactions energy: -30.971 where: short stacking energy: -30.971 Base-Backbone interact. energy: 0.043 local terms energy: -93.912997 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -2.793 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -119.419452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.419452 (E_RNA) where: Base-Base interactions energy: -40.477 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.392 local terms energy: -78.550037 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -3.429 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: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -554.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324189 (E_RNA) where: Base-Base interactions energy: -394.191 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.001 local terms energy: -160.132710 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -541.541245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541245 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.002 local terms energy: -160.020478 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.508 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: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -532.972089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.972089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.972089 (E_RNA) where: Base-Base interactions energy: -376.458 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.646 local terms energy: -155.868753 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -510.472888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472888 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.002 local terms energy: -147.234095 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -43.280 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -502.992667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.992667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.992667 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.012 local terms energy: -143.164868 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.812 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: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -506.425393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.425393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.425393 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.002 local terms energy: -142.005755 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -45.950 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -509.434806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.434806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.434806 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.002 local terms energy: -135.186281 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.866 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: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -447.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.174442 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.335 local terms energy: -124.187369 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -149.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.400824 (E_RNA) where: Base-Base interactions energy: -75.069 where: short stacking energy: -36.157 Base-Backbone interact. energy: 0.182 local terms energy: -74.514056 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: 3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -133.557724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.557724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.557724 (E_RNA) where: Base-Base interactions energy: -47.669 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.411 local terms energy: -85.478112 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -0.075 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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -550.804104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.804104 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.005 local terms energy: -159.034921 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -547.807215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807215 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.001 local terms energy: -156.153274 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -550.433427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433427 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.424 local terms energy: -164.145505 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -518.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377463 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.065 local terms energy: -142.547098 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -44.687 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -509.222454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.222454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.222454 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.081 local terms energy: -145.701423 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -43.594 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -498.433572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.433572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433572 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.010 local terms energy: -124.576935 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -42.340 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -505.902384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.902384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.902384 (E_RNA) where: Base-Base interactions energy: -367.270 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.050 local terms energy: -138.582693 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -440.390284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.390284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.390284 (E_RNA) where: Base-Base interactions energy: -313.884 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.273 local terms energy: -126.233265 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -126.019448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.019448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.019448 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.427 local terms energy: -82.425721 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -11.273 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -140.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.638566 (E_RNA) where: Base-Base interactions energy: -45.900 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.039 local terms energy: -94.699292 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -555.477446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477446 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.001 local terms energy: -163.307747 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -541.537187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.537187 (E_RNA) where: Base-Base interactions energy: -388.236 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.001 local terms energy: -153.300069 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -541.714634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714634 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.028 local terms energy: -157.070626 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -515.632138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632138 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.050 local terms energy: -148.474348 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -520.521654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521654 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.641 local terms energy: -157.908695 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -489.108779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.108779 (E_RNA) where: Base-Base interactions energy: -333.194 where: short stacking energy: -135.527 Base-Backbone interact. energy: -0.032 local terms energy: -155.882959 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -494.809904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.809904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809904 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -139.581 Base-Backbone interact. energy: -0.054 local terms energy: -131.734272 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.424 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -417.751990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.751990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.751990 (E_RNA) where: Base-Base interactions energy: -281.495 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.935 local terms energy: -136.790156 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -127.218480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.218480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.218480 (E_RNA) where: Base-Base interactions energy: -45.532 where: short stacking energy: -38.540 Base-Backbone interact. energy: -0.337 local terms energy: -82.317505 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -126.910284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.910284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.910284 (E_RNA) where: Base-Base interactions energy: -38.931 where: short stacking energy: -29.935 Base-Backbone interact. energy: -0.514 local terms energy: -87.464596 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -561.695072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.695072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695072 (E_RNA) where: Base-Base interactions energy: -397.561 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.001 local terms energy: -164.133206 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -47.166 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: 239 Temperature: 0.950000 Total energy: -541.042939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.042939 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.012 local terms energy: -167.519469 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -537.317941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.317941 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.622 local terms energy: -159.566046 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -530.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.152576 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.003 local terms energy: -157.476338 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -510.865093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865093 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.005 local terms energy: -155.179194 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -501.771481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.771481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771481 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.011 local terms energy: -149.818270 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -488.999407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.999407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.999407 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.544 local terms energy: -144.511034 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -427.025207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.025207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.025207 (E_RNA) where: Base-Base interactions energy: -295.739 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.046 local terms energy: -131.271926 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -146.542704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.542704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.542704 (E_RNA) where: Base-Base interactions energy: -48.740 where: short stacking energy: -35.706 Base-Backbone interact. energy: 1.174 local terms energy: -98.977205 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -115.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.495007 (E_RNA) where: Base-Base interactions energy: -34.471 where: short stacking energy: -19.779 Base-Backbone interact. energy: -2.126 local terms energy: -78.897638 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -551.521701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.521701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.521701 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -156.755 Base-Backbone interact. energy: 1.408 local terms energy: -162.604972 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -555.403198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403198 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.584 local terms energy: -167.851153 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -540.302072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.302072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302072 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.429 local terms energy: -148.391659 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -510.933300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933300 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -143.804 Base-Backbone interact. energy: -0.024 local terms energy: -144.017641 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -512.269653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.269653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.269653 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.040 local terms energy: -149.648734 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -498.290721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.290721 (E_RNA) where: Base-Base interactions energy: -349.374 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.723 local terms energy: -148.193020 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -43.365 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -502.871948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.871948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.871948 (E_RNA) where: Base-Base interactions energy: -349.084 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.575 local terms energy: -153.212282 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -42.844 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -445.652431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.652431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.652431 (E_RNA) where: Base-Base interactions energy: -310.127 where: short stacking energy: -122.391 Base-Backbone interact. energy: -1.181 local terms energy: -134.344438 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -139.358795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.358795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.358795 (E_RNA) where: Base-Base interactions energy: -46.793 where: short stacking energy: -34.593 Base-Backbone interact. energy: 0.930 local terms energy: -93.495607 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -128.005739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.005739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.005739 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -34.209 Base-Backbone interact. energy: -0.346 local terms energy: -85.756597 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -538.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737346 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.010 local terms energy: -155.752748 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -557.662923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.662923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662923 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.009 local terms energy: -161.634162 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -536.474357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.474357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.474357 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.412 local terms energy: -159.782717 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -21.769 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -508.751848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.751848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.751848 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.042 local terms energy: -145.848916 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -522.273032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.273032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.273032 (E_RNA) where: Base-Base interactions energy: -371.641 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.128 local terms energy: -150.503610 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -501.413769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413769 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.123 local terms energy: -137.047662 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -515.599056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.599056 (E_RNA) where: Base-Base interactions energy: -361.682 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.056 local terms energy: -153.861553 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -46.161 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -442.146863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.146863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146863 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -120.766 Base-Backbone interact. energy: 0.856 local terms energy: -129.407126 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -38.316 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -132.146446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.146446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.146446 (E_RNA) where: Base-Base interactions energy: -38.354 where: short stacking energy: -39.362 Base-Backbone interact. energy: 2.254 local terms energy: -96.047125 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -118.784396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.784396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.784396 (E_RNA) where: Base-Base interactions energy: -45.393 where: short stacking energy: -40.849 Base-Backbone interact. energy: -0.754 local terms energy: -72.637360 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: 1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -557.187879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187879 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.001 local terms energy: -170.635820 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -551.388154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.388154 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -155.705 Base-Backbone interact. energy: 0.003 local terms energy: -163.786554 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -531.274433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.274433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.274433 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.004 local terms energy: -153.695185 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -26.357 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -538.853480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.853480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853480 (E_RNA) where: Base-Base interactions energy: -378.548 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.615 local terms energy: -159.689763 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -518.489677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.489677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.489677 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.316 local terms energy: -149.884276 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -523.871394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.871394 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.503 local terms energy: -159.957253 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -509.392291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.392291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392291 (E_RNA) where: Base-Base interactions energy: -347.953 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.481 local terms energy: -160.959224 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -431.917394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.917394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.917394 (E_RNA) where: Base-Base interactions energy: -296.425 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.387 local terms energy: -135.105435 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -33.703 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -123.604441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.604441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.604441 (E_RNA) where: Base-Base interactions energy: -35.136 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.410 local terms energy: -88.058410 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: 5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -131.848787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.848787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.848787 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -32.698 Base-Backbone interact. energy: -0.597 local terms energy: -88.004340 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -2.764 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -551.305914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.305914 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.003 local terms energy: -162.598650 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -546.656216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.656216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656216 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.002 local terms energy: -161.933378 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.464 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -526.912442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912442 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.283 local terms energy: -157.024495 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -529.795599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795599 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.002 local terms energy: -148.404580 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -525.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.123070 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.495 local terms energy: -161.640696 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.643 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: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -480.999686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.999686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.999686 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -135.673 Base-Backbone interact. energy: 1.714 local terms energy: -126.533166 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -477.827391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827391 (E_RNA) where: Base-Base interactions energy: -342.823 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.012 local terms energy: -134.992502 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -442.463346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.463346 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -125.532 Base-Backbone interact. energy: -1.108 local terms energy: -114.252173 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -148.729714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.729714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.729714 (E_RNA) where: Base-Base interactions energy: -62.243 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.023 local terms energy: -86.463637 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -126.447515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.447515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.447515 (E_RNA) where: Base-Base interactions energy: -39.926 where: short stacking energy: -34.202 Base-Backbone interact. energy: 0.458 local terms energy: -86.979734 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -551.788773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788773 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.002 local terms energy: -159.772813 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -539.628560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.628560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628560 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.249 local terms energy: -147.989214 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -543.141100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141100 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.015 local terms energy: -158.044147 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -520.464063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.464063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464063 (E_RNA) where: Base-Base interactions energy: -368.141 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.197 local terms energy: -152.126401 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -532.602731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.602731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.602731 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.001 local terms energy: -161.428578 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -512.122733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.122733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122733 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.002 local terms energy: -132.807007 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -18.382 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: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -450.589726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.589726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.589726 (E_RNA) where: Base-Base interactions energy: -332.557 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.020 local terms energy: -118.012646 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -462.815183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.815183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.815183 (E_RNA) where: Base-Base interactions energy: -336.896 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.288 local terms energy: -125.631816 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -133.064668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.064668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.064668 (E_RNA) where: Base-Base interactions energy: -46.309 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.068 local terms energy: -86.688487 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -131.738707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.738707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.738707 (E_RNA) where: Base-Base interactions energy: -51.835 where: short stacking energy: -36.429 Base-Backbone interact. energy: 0.063 local terms energy: -79.967045 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -558.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466757 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.001 local terms energy: -174.516527 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -541.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.831321 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.001 local terms energy: -151.565085 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -533.485304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.485304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.485304 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.048 local terms energy: -157.773675 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -523.562454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562454 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.020 local terms energy: -152.998342 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -527.809728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.809728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.809728 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.012 local terms energy: -139.779900 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -512.328466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.328466 (E_RNA) where: Base-Base interactions energy: -374.330 where: short stacking energy: -149.250 Base-Backbone interact. energy: 0.500 local terms energy: -138.497649 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -509.167038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.167038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167038 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.169 local terms energy: -132.150714 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -471.456045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.456045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.456045 (E_RNA) where: Base-Base interactions energy: -345.435 where: short stacking energy: -136.722 Base-Backbone interact. energy: 0.162 local terms energy: -127.083903 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -142.504089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.504089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.504089 (E_RNA) where: Base-Base interactions energy: -45.012 where: short stacking energy: -37.971 Base-Backbone interact. energy: -0.850 local terms energy: -96.642030 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -125.330733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.330733 (E_RNA) where: Base-Base interactions energy: -41.090 where: short stacking energy: -27.510 Base-Backbone interact. energy: 2.571 local terms energy: -86.811328 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: 1.017 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -560.351945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351945 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -161.625580 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -551.431287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431287 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.003 local terms energy: -157.416669 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -547.949313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.949313 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.000 local terms energy: -159.257164 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -541.319569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319569 (E_RNA) where: Base-Base interactions energy: -383.555 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.005 local terms energy: -157.759483 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -509.294038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.294038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.294038 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.157 local terms energy: -150.694045 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -502.995303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.995303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.995303 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -144.151 Base-Backbone interact. energy: 0.194 local terms energy: -146.443470 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.413 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -458.340567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.340567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.340567 (E_RNA) where: Base-Base interactions energy: -329.661 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.027 local terms energy: -128.652944 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.448 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -488.190429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.190429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.190429 (E_RNA) where: Base-Base interactions energy: -346.830 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.274 local terms energy: -141.086596 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.183 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -127.555848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.555848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.555848 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -43.979 Base-Backbone interact. energy: 3.847 local terms energy: -86.503470 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -119.945964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.945964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.945964 (E_RNA) where: Base-Base interactions energy: -48.281 where: short stacking energy: -29.639 Base-Backbone interact. energy: -1.055 local terms energy: -70.609888 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.642 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -547.520675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.520675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520675 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.000 local terms energy: -159.870050 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.119 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -552.309544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.309544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.309544 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.001 local terms energy: -162.123148 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -539.759327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.759327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.759327 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.002 local terms energy: -152.598268 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -538.710523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.710523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710523 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.002 local terms energy: -153.786972 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -47.778 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -523.462146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462146 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.063 local terms energy: -155.602553 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -46.422 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -502.953136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.953136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953136 (E_RNA) where: Base-Base interactions energy: -356.985 where: short stacking energy: -146.268 Base-Backbone interact. energy: -0.017 local terms energy: -145.951366 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.065 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -468.163038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.163038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.163038 (E_RNA) where: Base-Base interactions energy: -335.703 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.033 local terms energy: -134.089904 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -483.377785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.377785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.377785 (E_RNA) where: Base-Base interactions energy: -343.217 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.452 local terms energy: -139.709450 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -155.084174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.084174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.084174 (E_RNA) where: Base-Base interactions energy: -68.139 where: short stacking energy: -37.969 Base-Backbone interact. energy: -0.717 local terms energy: -86.228162 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -136.499817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.499817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.499817 (E_RNA) where: Base-Base interactions energy: -62.205 where: short stacking energy: -42.105 Base-Backbone interact. energy: 0.137 local terms energy: -74.431651 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -0.630 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -566.103037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.103037 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.212 local terms energy: -174.036131 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.775 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -553.602220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602220 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.042 local terms energy: -161.334625 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -537.734697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.734697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734697 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.408 local terms energy: -148.429906 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.609 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -525.242061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242061 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -144.150 Base-Backbone interact. energy: -0.007 local terms energy: -155.721272 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.589 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -504.379351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.379351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.379351 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.159 local terms energy: -140.368532 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -24.546 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -509.321761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321761 (E_RNA) where: Base-Base interactions energy: -350.516 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.113 local terms energy: -158.895838 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -470.121866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.121866 (E_RNA) where: Base-Base interactions energy: -335.581 where: short stacking energy: -127.330 Base-Backbone interact. energy: 0.719 local terms energy: -135.260098 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -460.931647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.931647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931647 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.012 local terms energy: -120.168666 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -142.544714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.544714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544714 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -32.573 Base-Backbone interact. energy: 0.275 local terms energy: -74.363627 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: 2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -121.412695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.412695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.412695 (E_RNA) where: Base-Base interactions energy: -35.113 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.696 local terms energy: -85.603745 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -557.388709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.388709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388709 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.003 local terms energy: -161.255005 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.935 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -547.125035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125035 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.000 local terms energy: -157.826042 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.395 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -538.908318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908318 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.291 local terms energy: -165.730616 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -517.885319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885319 (E_RNA) where: Base-Base interactions energy: -370.648 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.046 local terms energy: -147.191868 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -481.022864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.022864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.022864 (E_RNA) where: Base-Base interactions energy: -337.090 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.574 local terms energy: -143.358170 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -38.207 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -489.549657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.549657 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.210 local terms energy: -130.546871 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -502.733935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.733935 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.036 local terms energy: -146.309194 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -442.473565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.473565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.473565 (E_RNA) where: Base-Base interactions energy: -309.531 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.246 local terms energy: -132.697483 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -138.991051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.991051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.991051 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -42.332 Base-Backbone interact. energy: -1.041 local terms energy: -89.341756 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -135.852484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.852484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.852484 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -31.020 Base-Backbone interact. energy: 1.028 local terms energy: -74.979144 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: 4.983 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -557.696688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.696688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696688 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.042 local terms energy: -164.380802 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -550.484535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484535 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.001 local terms energy: -156.749065 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -551.055846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.055846 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.220 local terms energy: -165.271232 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -524.466647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.466647 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.199 local terms energy: -147.334893 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -507.505436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.505436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.505436 (E_RNA) where: Base-Base interactions energy: -357.474 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.016 local terms energy: -150.015146 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -42.980 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -480.191350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.191350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.191350 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.004 local terms energy: -141.940331 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -463.614974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.614974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614974 (E_RNA) where: Base-Base interactions energy: -329.046 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.032 local terms energy: -134.537093 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.038 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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -481.058278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.058278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058278 (E_RNA) where: Base-Base interactions energy: -340.282 where: short stacking energy: -138.243 Base-Backbone interact. energy: 1.199 local terms energy: -142.285924 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -165.005437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.005437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.005437 (E_RNA) where: Base-Base interactions energy: -73.739 where: short stacking energy: -70.656 Base-Backbone interact. energy: 0.037 local terms energy: -91.303255 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -6.138 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: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -128.020501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.020501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.020501 (E_RNA) where: Base-Base interactions energy: -57.354 where: short stacking energy: -39.395 Base-Backbone interact. energy: 2.528 local terms energy: -73.194433 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -561.745591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.745591 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.011 local terms energy: -165.373372 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -552.867715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.867715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867715 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.001 local terms energy: -163.749510 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -545.895523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.895523 (E_RNA) where: Base-Base interactions energy: -381.659 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.037 local terms energy: -164.199509 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -525.259009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259009 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.007 local terms energy: -145.252668 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -497.096192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096192 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.044 local terms energy: -138.951070 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -16.796 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -460.832706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.832706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.832706 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.798 local terms energy: -141.820190 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -471.218854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.218854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.218854 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -128.948 Base-Backbone interact. energy: 1.864 local terms energy: -135.183074 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -488.936629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936629 (E_RNA) where: Base-Base interactions energy: -353.178 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.185 local terms energy: -136.979700 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -136.027720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.027720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.027720 (E_RNA) where: Base-Base interactions energy: -40.720 where: short stacking energy: -21.628 Base-Backbone interact. energy: -1.088 local terms energy: -94.219754 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -20.674 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: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -143.420312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.420312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.420312 (E_RNA) where: Base-Base interactions energy: -73.822 where: short stacking energy: -45.617 Base-Backbone interact. energy: 0.196 local terms energy: -69.929585 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: 4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -561.465562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465562 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.007 local terms energy: -162.630893 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -21.150 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -550.963173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.963173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.963173 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.002 local terms energy: -165.804088 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -511.548309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548309 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.012 local terms energy: -145.936022 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -536.138990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.138990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138990 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.025 local terms energy: -160.789110 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -466.607730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.607730 (E_RNA) where: Base-Base interactions energy: -331.840 where: short stacking energy: -133.531 Base-Backbone interact. energy: -0.384 local terms energy: -134.384421 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -488.966864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.966864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.966864 (E_RNA) where: Base-Base interactions energy: -346.717 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.027 local terms energy: -142.223560 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -512.038769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038769 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.179 local terms energy: -132.843347 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -466.109228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.109228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.109228 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -129.896 Base-Backbone interact. energy: 1.050 local terms energy: -135.924377 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -135.263664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.263664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.263664 (E_RNA) where: Base-Base interactions energy: -64.145 where: short stacking energy: -30.394 Base-Backbone interact. energy: -1.006 local terms energy: -70.112717 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: 6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -125.221813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.221813 (E_RNA) where: Base-Base interactions energy: -55.758 where: short stacking energy: -25.121 Base-Backbone interact. energy: 1.904 local terms energy: -71.367736 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: 8.083 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: 253 Temperature: 0.900000 Total energy: -559.805730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805730 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.001 local terms energy: -169.063827 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -53.229 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -549.632611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632611 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.295 local terms energy: -162.380052 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -532.814837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.814837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.814837 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -147.101 Base-Backbone interact. energy: -1.068 local terms energy: -161.950049 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -523.550370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.550370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550370 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.012 local terms energy: -148.461091 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.674 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -464.758058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.758058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.758058 (E_RNA) where: Base-Base interactions energy: -332.820 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.108 local terms energy: -131.829836 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -509.027017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.027017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.027017 (E_RNA) where: Base-Base interactions energy: -368.766 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.018 local terms energy: -140.303414 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -495.221097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.221097 (E_RNA) where: Base-Base interactions energy: -360.344 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.004 local terms energy: -134.872974 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -480.367218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.367218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367218 (E_RNA) where: Base-Base interactions energy: -345.012 where: short stacking energy: -140.747 Base-Backbone interact. energy: 0.396 local terms energy: -135.750866 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -41.900 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -140.519389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.519389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.519389 (E_RNA) where: Base-Base interactions energy: -46.668 where: short stacking energy: -31.982 Base-Backbone interact. energy: -0.210 local terms energy: -93.640798 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -124.276372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.276372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.276372 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -21.373 Base-Backbone interact. energy: -0.639 local terms energy: -79.641412 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.322 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -562.977716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977716 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.000 local terms energy: -168.878824 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -540.098267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.098267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098267 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.041 local terms energy: -150.580010 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -525.208415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208415 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.159 local terms energy: -150.585592 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -527.813971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.813971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813971 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.000 local terms energy: -155.518841 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -46.748 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -522.965552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.965552 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.017 local terms energy: -150.698349 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -466.643955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.643955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.643955 (E_RNA) where: Base-Base interactions energy: -336.539 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.111 local terms energy: -129.993166 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -459.350634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.350634 (E_RNA) where: Base-Base interactions energy: -324.284 where: short stacking energy: -129.380 Base-Backbone interact. energy: 3.052 local terms energy: -138.119122 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -460.244812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.244812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.244812 (E_RNA) where: Base-Base interactions energy: -320.155 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.925 local terms energy: -139.164608 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -184.236410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.236410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.236410 (E_RNA) where: Base-Base interactions energy: -115.755 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.056 local terms energy: -68.425136 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: 3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -124.540400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.540400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.540400 (E_RNA) where: Base-Base interactions energy: -52.745 where: short stacking energy: -37.035 Base-Backbone interact. energy: 0.870 local terms energy: -72.664766 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: 5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -560.928541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928541 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.083056 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -534.534278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.534278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534278 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.229 local terms energy: -153.076819 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -541.344662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.344662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.344662 (E_RNA) where: Base-Base interactions energy: -389.271 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.024 local terms energy: -152.049607 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -527.097317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.097317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.097317 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -150.015 Base-Backbone interact. energy: 0.756 local terms energy: -145.097393 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -511.164439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.164439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.164439 (E_RNA) where: Base-Base interactions energy: -364.445 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.257 local terms energy: -146.462535 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -502.293076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293076 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.406 local terms energy: -145.026096 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -462.125985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.125985 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.242 local terms energy: -132.928022 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -470.631525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.631525 (E_RNA) where: Base-Base interactions energy: -330.289 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.242 local terms energy: -140.863369 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.141 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: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -182.197410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.197410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.197410 (E_RNA) where: Base-Base interactions energy: -82.426 where: short stacking energy: -44.016 Base-Backbone interact. energy: -0.099 local terms energy: -99.672104 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -126.330923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.330923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.330923 (E_RNA) where: Base-Base interactions energy: -48.744 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.903 local terms energy: -76.684567 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: 4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -556.129177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.129177 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.132 local terms energy: -165.346435 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -518.599247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599247 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.795 local terms energy: -155.316276 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -548.146482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146482 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.285 local terms energy: -159.175732 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -518.008334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008334 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -149.229 Base-Backbone interact. energy: 0.214 local terms energy: -153.154233 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -523.031245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031245 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.010 local terms energy: -157.449425 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -513.353424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.353424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353424 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.050 local terms energy: -149.624863 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -468.257812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.257812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.257812 (E_RNA) where: Base-Base interactions energy: -337.367 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.020 local terms energy: -131.920139 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -469.341895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.341895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.341895 (E_RNA) where: Base-Base interactions energy: -329.292 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.295 local terms energy: -139.755264 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -37.449 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -187.536231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.536231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.536231 (E_RNA) where: Base-Base interactions energy: -87.514 where: short stacking energy: -44.736 Base-Backbone interact. energy: -1.052 local terms energy: -98.969921 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.679 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -133.593261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.593261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.593261 (E_RNA) where: Base-Base interactions energy: -49.677 where: short stacking energy: -32.832 Base-Backbone interact. energy: 0.370 local terms energy: -84.286438 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: 2.329 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -558.777732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777732 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.003 local terms energy: -168.120486 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.773 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -560.768191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.768191 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.177 local terms energy: -168.467614 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.296 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: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -529.348770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348770 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.047 local terms energy: -152.635807 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -529.789659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.789659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789659 (E_RNA) where: Base-Base interactions energy: -385.449 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.002 local terms energy: -144.338926 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -50.555 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: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -516.030260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.030260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.030260 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.042 local terms energy: -160.536779 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -46.100 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -508.509202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509202 (E_RNA) where: Base-Base interactions energy: -364.404 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.009 local terms energy: -144.096602 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -483.066321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066321 (E_RNA) where: Base-Base interactions energy: -342.799 where: short stacking energy: -125.881 Base-Backbone interact. energy: -0.148 local terms energy: -140.119828 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -40.870 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -462.294892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.294892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.294892 (E_RNA) where: Base-Base interactions energy: -336.543 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.185 local terms energy: -126.204155 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -188.588242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.588242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.588242 (E_RNA) where: Base-Base interactions energy: -106.919 where: short stacking energy: -54.823 Base-Backbone interact. energy: -0.371 local terms energy: -81.298404 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -136.634907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.634907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.634907 (E_RNA) where: Base-Base interactions energy: -54.780 where: short stacking energy: -51.647 Base-Backbone interact. energy: 0.256 local terms energy: -82.111320 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -10.371 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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -553.200430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200430 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.069 local terms energy: -163.265800 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.818 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: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -548.272732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272732 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.848 local terms energy: -168.276226 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -25.226 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -544.755276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755276 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.086 local terms energy: -155.970900 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -528.509342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.509342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509342 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.123 local terms energy: -150.279390 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -510.806816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.806816 (E_RNA) where: Base-Base interactions energy: -362.471 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.523 local terms energy: -147.812487 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -43.457 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -507.285894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.285894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.285894 (E_RNA) where: Base-Base interactions energy: -357.341 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.005 local terms energy: -149.939777 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.106 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -498.069431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069431 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -138.963 Base-Backbone interact. energy: -0.127 local terms energy: -139.478687 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -42.351 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -494.403935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.403935 (E_RNA) where: Base-Base interactions energy: -347.423 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.088 local terms energy: -146.892427 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -204.081074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.081074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.081074 (E_RNA) where: Base-Base interactions energy: -100.228 where: short stacking energy: -47.890 Base-Backbone interact. energy: -0.992 local terms energy: -102.861547 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -114.698294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.698294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.698294 (E_RNA) where: Base-Base interactions energy: -30.971 where: short stacking energy: -24.369 Base-Backbone interact. energy: -0.950 local terms energy: -82.777341 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: 5.142 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -557.220280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220280 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.003 local terms energy: -170.058314 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -47.347 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -560.094425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094425 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.159 local terms energy: -159.420797 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -541.358445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358445 (E_RNA) where: Base-Base interactions energy: -388.125 where: short stacking energy: -160.126 Base-Backbone interact. energy: -1.143 local terms energy: -152.090224 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -48.362 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -521.744211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744211 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.049 local terms energy: -133.098936 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.880 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: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -526.156757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.156757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156757 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.209 local terms energy: -142.485346 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -501.917207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.917207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.917207 (E_RNA) where: Base-Base interactions energy: -349.402 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.019 local terms energy: -152.496801 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -470.576390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.576390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.576390 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.123 local terms energy: -115.993373 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.190 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -514.554594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.554594 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.167 local terms energy: -153.721746 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -189.516213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.516213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.516213 (E_RNA) where: Base-Base interactions energy: -98.632 where: short stacking energy: -48.512 Base-Backbone interact. energy: 0.070 local terms energy: -91.105976 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -129.116781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.116781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.116781 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.227 local terms energy: -82.535365 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.760 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -561.234110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234110 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.012 local terms energy: -162.817926 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -549.421300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421300 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.000 local terms energy: -167.178058 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.777 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -540.053838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.053838 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.008 local terms energy: -160.998995 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -530.626570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626570 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.001 local terms energy: -138.065734 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.207 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -533.977098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977098 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.041 local terms energy: -151.082489 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -494.490336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.490336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.490336 (E_RNA) where: Base-Base interactions energy: -352.231 where: short stacking energy: -139.036 Base-Backbone interact. energy: -1.195 local terms energy: -141.064031 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -494.271978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.271978 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.086 local terms energy: -125.981408 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -41.634 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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -487.008378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.008378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.008378 (E_RNA) where: Base-Base interactions energy: -353.838 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.002 local terms energy: -134.857222 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -161.867884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.867884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.867884 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -26.019 Base-Backbone interact. energy: -1.764 local terms energy: -97.791321 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: 1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -136.536464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.536464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.536464 (E_RNA) where: Base-Base interactions energy: -52.596 where: short stacking energy: -24.937 Base-Backbone interact. energy: -0.881 local terms energy: -83.059015 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -553.417996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417996 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.001 local terms energy: -161.289407 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -26.853 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -552.770889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.770889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770889 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.437 local terms energy: -160.130409 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.935 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -542.738591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738591 (E_RNA) where: Base-Base interactions energy: -378.661 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.088 local terms energy: -163.990499 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -534.088610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.088610 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.001 local terms energy: -156.958562 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -505.056059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.056059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.056059 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.476 local terms energy: -136.746136 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -508.168994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.168994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168994 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -147.861 Base-Backbone interact. energy: 1.877 local terms energy: -147.259081 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -494.263575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.263575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263575 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.062 local terms energy: -125.730490 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -466.594122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.594122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.594122 (E_RNA) where: Base-Base interactions energy: -329.379 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.295 local terms energy: -137.327058 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -202.487320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.487320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.487320 (E_RNA) where: Base-Base interactions energy: -105.132 where: short stacking energy: -55.587 Base-Backbone interact. energy: -0.214 local terms energy: -97.142222 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -126.264096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.264096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.264096 (E_RNA) where: Base-Base interactions energy: -41.235 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.407 local terms energy: -84.621664 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: 2.891 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -557.219590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.219590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219590 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.009 local terms energy: -162.491314 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -52.434 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: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -555.994465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994465 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.090 local terms energy: -164.626088 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -541.788055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788055 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.003 local terms energy: -160.538526 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.244 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -526.457050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457050 (E_RNA) where: Base-Base interactions energy: -377.218 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.247 local terms energy: -149.417501 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -521.801764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.801764 (E_RNA) where: Base-Base interactions energy: -370.507 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.000 local terms energy: -151.294369 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.670 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: 262 Temperature: 1.150000 Total energy: -486.997951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.997951 (E_RNA) where: Base-Base interactions energy: -348.784 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.111 local terms energy: -138.110949 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -488.485916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.485916 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.016 local terms energy: -139.371264 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -487.252533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.252533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.252533 (E_RNA) where: Base-Base interactions energy: -349.602 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.573 local terms energy: -137.077912 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -134.518067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.518067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.518067 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -36.413 Base-Backbone interact. energy: 0.242 local terms energy: -90.541733 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -17.287 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -165.669417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.669417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.669417 (E_RNA) where: Base-Base interactions energy: -80.905 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.630 local terms energy: -84.133653 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -555.217431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217431 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.006 local terms energy: -163.451960 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -546.364260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.364260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364260 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.166 local terms energy: -153.704056 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -537.697828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.697828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697828 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.577 local terms energy: -148.011984 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -19.946 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -540.711126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711126 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.002 local terms energy: -151.932836 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -517.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.672044 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.002 local terms energy: -156.580741 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -497.699088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.699088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.699088 (E_RNA) where: Base-Base interactions energy: -355.405 where: short stacking energy: -133.156 Base-Backbone interact. energy: -0.948 local terms energy: -141.346348 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -41.212 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -484.882632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.882632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.882632 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -133.384 Base-Backbone interact. energy: -1.016 local terms energy: -136.296553 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -474.963223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.963223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.963223 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.092 local terms energy: -137.806212 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -44.481 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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -122.343790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.343790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.343790 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -38.392 Base-Backbone interact. energy: -2.037 local terms energy: -80.949357 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -129.277012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.277012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.277012 (E_RNA) where: Base-Base interactions energy: -48.484 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.597 local terms energy: -80.195415 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -552.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451760 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.004 local terms energy: -166.960095 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.953 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -544.023501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023501 (E_RNA) where: Base-Base interactions energy: -383.128 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.002 local terms energy: -161.502780 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -532.201184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.201184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.201184 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.005 local terms energy: -153.976917 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -532.194067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.194067 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.001 local terms energy: -143.499568 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -512.216116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.216116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216116 (E_RNA) where: Base-Base interactions energy: -365.319 where: short stacking energy: -142.231 Base-Backbone interact. energy: -0.013 local terms energy: -146.883372 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -488.177332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.177332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177332 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.001 local terms energy: -140.699206 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -499.168667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.168667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.168667 (E_RNA) where: Base-Base interactions energy: -352.948 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.092 local terms energy: -146.128859 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -479.613323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.613323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.613323 (E_RNA) where: Base-Base interactions energy: -345.162 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.222 local terms energy: -134.229016 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -41.251 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -173.819344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.819344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.819344 (E_RNA) where: Base-Base interactions energy: -75.751 where: short stacking energy: -50.459 Base-Backbone interact. energy: 0.432 local terms energy: -98.835588 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -13.400 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: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -135.592968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.592968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.592968 (E_RNA) where: Base-Base interactions energy: -60.556 where: short stacking energy: -46.533 Base-Backbone interact. energy: -0.236 local terms energy: -74.800798 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -16.517 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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -552.496507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.496507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496507 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.043 local terms energy: -157.473605 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.454 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: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -544.745705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745705 (E_RNA) where: Base-Base interactions energy: -389.478 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.243 local terms energy: -155.024514 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.516 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -548.590803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.590803 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -158.326 Base-Backbone interact. energy: 0.137 local terms energy: -163.511586 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -543.951093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951093 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.008 local terms energy: -164.577299 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -506.381365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.381365 (E_RNA) where: Base-Base interactions energy: -353.252 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.057 local terms energy: -153.072909 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -489.748771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748771 (E_RNA) where: Base-Base interactions energy: -355.036 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.211 local terms energy: -135.055584 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -497.158318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158318 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.048 local terms energy: -138.179347 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -439.051363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.051363 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.203 local terms energy: -136.429764 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.091 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -122.639918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.639918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.639918 (E_RNA) where: Base-Base interactions energy: -37.824 where: short stacking energy: -36.743 Base-Backbone interact. energy: 0.881 local terms energy: -86.816297 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -138.385164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.385164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.385164 (E_RNA) where: Base-Base interactions energy: -54.206 where: short stacking energy: -25.179 Base-Backbone interact. energy: 1.984 local terms energy: -86.162766 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -568.161657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161657 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.000 local terms energy: -166.722006 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -551.628074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.628074 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.003 local terms energy: -157.683230 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -538.082460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082460 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.002 local terms energy: -156.008466 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.994 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -520.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.384185 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -149.720 Base-Backbone interact. energy: 0.015 local terms energy: -150.131228 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -497.171162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.171162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.171162 (E_RNA) where: Base-Base interactions energy: -355.518 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.162 local terms energy: -141.491999 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -468.684905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.684905 (E_RNA) where: Base-Base interactions energy: -334.152 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.218 local terms energy: -134.314616 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -487.699754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.699754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.699754 (E_RNA) where: Base-Base interactions energy: -342.253 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.003 local terms energy: -145.444045 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -461.785200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.785200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.785200 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -132.374 Base-Backbone interact. energy: 1.392 local terms energy: -138.503319 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -36.546 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -141.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.165020 (E_RNA) where: Base-Base interactions energy: -63.076 where: short stacking energy: -47.888 Base-Backbone interact. energy: 0.183 local terms energy: -78.271970 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -2.059 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -147.547945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.547945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.547945 (E_RNA) where: Base-Base interactions energy: -69.515 where: short stacking energy: -23.355 Base-Backbone interact. energy: 0.846 local terms energy: -78.878760 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: 0.534 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -555.711999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.711999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.711999 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.039 local terms energy: -166.490941 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -549.681956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681956 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.002 local terms energy: -159.751525 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -20.671 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -535.151245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.151245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.151245 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.001 local terms energy: -144.209537 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -510.060792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.060792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060792 (E_RNA) where: Base-Base interactions energy: -357.038 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.001 local terms energy: -153.021759 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -513.194367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.194367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194367 (E_RNA) where: Base-Base interactions energy: -367.936 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.060 local terms energy: -147.636217 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -509.886826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.886826 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.011 local terms energy: -138.452882 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -482.908745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.908745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908745 (E_RNA) where: Base-Base interactions energy: -340.985 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.030 local terms energy: -141.893651 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -464.456698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.456698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.456698 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -125.764 Base-Backbone interact. energy: 0.648 local terms energy: -121.761918 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -144.287866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.287866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.287866 (E_RNA) where: Base-Base interactions energy: -60.558 where: short stacking energy: -30.131 Base-Backbone interact. energy: -0.316 local terms energy: -83.414449 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: 4.901 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -140.612402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.612402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.612402 (E_RNA) where: Base-Base interactions energy: -56.462 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.555 local terms energy: -83.594971 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -560.366884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.366884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366884 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.240 local terms energy: -164.481457 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.038 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: 268 Temperature: 0.950000 Total energy: -549.211476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211476 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.218 local terms energy: -161.231184 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.997 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -521.714704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.714704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.714704 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.135 local terms energy: -151.472673 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -533.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.106092 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.045 local terms energy: -155.885446 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -533.269167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.269167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.269167 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -151.946 Base-Backbone interact. energy: 1.004 local terms energy: -149.324400 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -500.591797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.591797 (E_RNA) where: Base-Base interactions energy: -350.738 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.007 local terms energy: -149.847130 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -479.318279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.318279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.318279 (E_RNA) where: Base-Base interactions energy: -342.139 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.365 local terms energy: -136.814534 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -491.884970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.884970 (E_RNA) where: Base-Base interactions energy: -353.878 where: short stacking energy: -141.154 Base-Backbone interact. energy: 0.398 local terms energy: -138.404163 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -140.207729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.207729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.207729 (E_RNA) where: Base-Base interactions energy: -52.784 where: short stacking energy: -43.643 Base-Backbone interact. energy: 0.661 local terms energy: -88.492371 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -146.098672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.098672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.098672 (E_RNA) where: Base-Base interactions energy: -71.053 where: short stacking energy: -27.478 Base-Backbone interact. energy: -1.947 local terms energy: -73.460075 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: 3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -559.630633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.630633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630633 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.001 local terms energy: -166.807903 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.382 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -534.035000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.035000 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.095 local terms energy: -153.446432 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.964 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -547.806109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.806109 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.266 local terms energy: -167.939909 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.711 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -522.393690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.393690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393690 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.576 local terms energy: -145.917332 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -20.313 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: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -504.104503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.104503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.104503 (E_RNA) where: Base-Base interactions energy: -352.980 where: short stacking energy: -143.934 Base-Backbone interact. energy: 0.020 local terms energy: -152.453019 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -491.761382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.761382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.761382 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.033 local terms energy: -131.584948 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -486.817005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.817005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817005 (E_RNA) where: Base-Base interactions energy: -347.475 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.131 local terms energy: -139.210313 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -480.834576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.834576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.834576 (E_RNA) where: Base-Base interactions energy: -343.283 where: short stacking energy: -129.303 Base-Backbone interact. energy: 0.450 local terms energy: -138.000949 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -24.115 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -150.078863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.078863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.078863 (E_RNA) where: Base-Base interactions energy: -63.846 where: short stacking energy: -45.491 Base-Backbone interact. energy: -0.065 local terms energy: -88.668662 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -121.339398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.339398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.339398 (E_RNA) where: Base-Base interactions energy: -36.721 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.647 local terms energy: -85.284058 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -560.614311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614311 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.257 local terms energy: -166.461818 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -28.525 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -548.636946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.636946 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.175 local terms energy: -163.359159 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.351 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -523.099965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099965 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.835 local terms energy: -157.902221 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -540.200430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.200430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200430 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.003 local terms energy: -149.703871 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -49.455 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -498.588952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.588952 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.057 local terms energy: -148.322595 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -494.513921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.513921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.513921 (E_RNA) where: Base-Base interactions energy: -359.824 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.137 local terms energy: -134.553722 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -37.686 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -483.960974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.960974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.960974 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.275 local terms energy: -140.343686 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -42.774 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: 270 Temperature: 1.250000 Total energy: -464.959836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959836 (E_RNA) where: Base-Base interactions energy: -327.550 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.312 local terms energy: -137.098031 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -129.108654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.108654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.108654 (E_RNA) where: Base-Base interactions energy: -35.134 where: short stacking energy: -34.321 Base-Backbone interact. energy: -0.862 local terms energy: -95.479740 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -129.510802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.510802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.510802 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -35.271 Base-Backbone interact. energy: 2.664 local terms energy: -84.540357 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: 2.733 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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -555.892566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.892566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.892566 (E_RNA) where: Base-Base interactions energy: -390.124 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.324 local terms energy: -165.444513 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -541.123686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.123686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.123686 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.017 local terms energy: -161.452995 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -537.586429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.586429 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.381 local terms energy: -151.795626 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -532.217313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.217313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.217313 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.001 local terms energy: -161.389985 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -503.348401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.348401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.348401 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.567 local terms energy: -151.457115 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -500.056547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.056547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056547 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.213 local terms energy: -144.182610 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -478.675032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.675032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.675032 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -130.850 Base-Backbone interact. energy: 0.635 local terms energy: -127.311220 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -484.918754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.918754 (E_RNA) where: Base-Base interactions energy: -350.131 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.105 local terms energy: -134.682180 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -126.605748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.605748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.605748 (E_RNA) where: Base-Base interactions energy: -52.530 where: short stacking energy: -24.115 Base-Backbone interact. energy: -1.167 local terms energy: -72.909306 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -131.478088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.478088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.478088 (E_RNA) where: Base-Base interactions energy: -61.943 where: short stacking energy: -41.975 Base-Backbone interact. energy: 1.499 local terms energy: -71.034233 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -553.420957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420957 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.042 local terms energy: -160.375364 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -537.807447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807447 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.005 local terms energy: -156.928916 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -547.647322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647322 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.004 local terms energy: -162.967997 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -524.477468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.477468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.477468 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.160 local terms energy: -150.177534 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -480.789942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.789942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.789942 (E_RNA) where: Base-Base interactions energy: -353.373 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.170 local terms energy: -127.247136 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.884 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -506.123487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.123487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123487 (E_RNA) where: Base-Base interactions energy: -360.317 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.491 local terms energy: -145.495488 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -499.377570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.377570 (E_RNA) where: Base-Base interactions energy: -362.199 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.035 local terms energy: -137.143774 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -40.927 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -476.410557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.410557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.410557 (E_RNA) where: Base-Base interactions energy: -341.444 where: short stacking energy: -134.248 Base-Backbone interact. energy: 0.533 local terms energy: -135.499395 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -144.424442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.424442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.424442 (E_RNA) where: Base-Base interactions energy: -57.271 where: short stacking energy: -23.945 Base-Backbone interact. energy: -0.388 local terms energy: -86.764817 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: 3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -116.184624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.184624 (E_RNA) where: Base-Base interactions energy: -52.769 where: short stacking energy: -23.523 Base-Backbone interact. energy: -0.481 local terms energy: -62.934379 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: 5.872 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -564.579131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579131 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.001 local terms energy: -166.411441 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -27.147 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -557.481842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.481842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481842 (E_RNA) where: Base-Base interactions energy: -392.943 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.005 local terms energy: -165.079510 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -544.831613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831613 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.011 local terms energy: -152.989267 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -52.504 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -497.376541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.376541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.376541 (E_RNA) where: Base-Base interactions energy: -350.453 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.002 local terms energy: -146.921949 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -534.771613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771613 (E_RNA) where: Base-Base interactions energy: -376.165 where: short stacking energy: -153.051 Base-Backbone interact. energy: 0.027 local terms energy: -158.633947 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -496.704647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.704647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.704647 (E_RNA) where: Base-Base interactions energy: -354.632 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.044 local terms energy: -142.028177 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -40.507 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -497.809791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809791 (E_RNA) where: Base-Base interactions energy: -360.030 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.004 local terms energy: -137.775904 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -458.801806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.801806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.801806 (E_RNA) where: Base-Base interactions energy: -332.896 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.291 local terms energy: -125.614272 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -154.111731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.111731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.111731 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -35.358 Base-Backbone interact. energy: -0.007 local terms energy: -81.556190 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -1.994 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -150.274555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.274555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.274555 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.991 local terms energy: -84.756176 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.149 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: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -562.544212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544212 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.014 local terms energy: -170.854408 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -536.286850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286850 (E_RNA) where: Base-Base interactions energy: -378.915 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.371 local terms energy: -157.001091 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.330 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -530.987224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987224 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.019 local terms energy: -157.394383 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.647 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -506.146775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.146775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.146775 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -135.433 Base-Backbone interact. energy: -0.001 local terms energy: -149.488463 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -498.186916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.186916 (E_RNA) where: Base-Base interactions energy: -341.977 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.328 local terms energy: -155.881818 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -495.674034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.674034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.674034 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.002 local terms energy: -140.742396 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -41.457 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -483.556179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.556179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.556179 (E_RNA) where: Base-Base interactions energy: -339.352 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.077 local terms energy: -144.477588 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -455.102667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.102667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.102667 (E_RNA) where: Base-Base interactions energy: -333.756 where: short stacking energy: -127.013 Base-Backbone interact. energy: 1.856 local terms energy: -123.202529 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -133.767246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.767246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.767246 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -32.645 Base-Backbone interact. energy: -0.513 local terms energy: -89.348175 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -1.155 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -122.568983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.568983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.568983 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -30.845 Base-Backbone interact. energy: -0.618 local terms energy: -84.770954 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -561.787958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787958 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.230 local terms energy: -163.430522 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -549.234220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.234220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.234220 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.001 local terms energy: -161.652756 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.958 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -536.815116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.815116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.815116 (E_RNA) where: Base-Base interactions energy: -379.731 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.006 local terms energy: -157.078112 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.137 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -511.336362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.336362 (E_RNA) where: Base-Base interactions energy: -361.102 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.002 local terms energy: -150.232174 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -511.122900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.122900 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -146.059 Base-Backbone interact. energy: -0.028 local terms energy: -146.547996 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -497.252815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.252815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.252815 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.003 local terms energy: -144.097692 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -44.322 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -488.719111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.719111 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -131.747 Base-Backbone interact. energy: 1.020 local terms energy: -132.105037 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -444.410173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.410173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.410173 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.628 local terms energy: -131.102867 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -143.505867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.505867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.505867 (E_RNA) where: Base-Base interactions energy: -62.127 where: short stacking energy: -54.350 Base-Backbone interact. energy: 1.491 local terms energy: -82.869634 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -132.712714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.712714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.712714 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -41.914 Base-Backbone interact. energy: 0.138 local terms energy: -82.847483 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: 4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -551.592491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592491 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.002 local terms energy: -164.594159 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -553.684089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.684089 (E_RNA) where: Base-Base interactions energy: -393.924 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.006 local terms energy: -160.355110 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -24.999 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: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -533.026088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.026088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.026088 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.019 local terms energy: -152.752514 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -532.530113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.530113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530113 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.242 local terms energy: -150.047276 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -527.034682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.034682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.034682 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.001 local terms energy: -152.029484 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.914 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -503.873786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.873786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873786 (E_RNA) where: Base-Base interactions energy: -357.146 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.711 local terms energy: -146.016613 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -492.870551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870551 (E_RNA) where: Base-Base interactions energy: -347.996 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.393 local terms energy: -144.481670 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -452.480929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.480929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.480929 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -127.696 Base-Backbone interact. energy: -0.017 local terms energy: -128.075408 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -156.737869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.737869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.737869 (E_RNA) where: Base-Base interactions energy: -65.709 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.538 local terms energy: -90.490839 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -6.141 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -127.489403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.489403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.489403 (E_RNA) where: Base-Base interactions energy: -57.134 where: short stacking energy: -46.879 Base-Backbone interact. energy: -0.255 local terms energy: -70.100356 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -541.248370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.248370 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.887 local terms energy: -146.671720 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -550.872497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.872497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872497 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.291 local terms energy: -165.724905 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.218 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -552.142753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.142753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142753 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.005 local terms energy: -162.428199 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -526.192367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.192367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192367 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.716 local terms energy: -149.710225 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -497.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.943220 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -137.085 Base-Backbone interact. energy: 0.048 local terms energy: -135.717830 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -41.748 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -497.582814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.582814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.582814 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -140.147 Base-Backbone interact. energy: -1.301 local terms energy: -139.278742 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -481.542401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.542401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542401 (E_RNA) where: Base-Base interactions energy: -350.965 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.101 local terms energy: -132.998815 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -450.725857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.725857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.725857 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.082 local terms energy: -129.266969 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -184.250964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.250964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.250964 (E_RNA) where: Base-Base interactions energy: -96.581 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.487 local terms energy: -87.742553 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -133.890093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.890093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.890093 (E_RNA) where: Base-Base interactions energy: -33.775 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.503 local terms energy: -100.647188 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -540.636099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636099 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.174 local terms energy: -160.990097 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -545.218143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.218143 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.012 local terms energy: -162.211231 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -539.087418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.087418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087418 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.004 local terms energy: -158.145552 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -540.193109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.193109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.193109 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.383 local terms energy: -156.567279 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -520.514785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514785 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.001 local terms energy: -148.253730 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.761 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -512.699415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699415 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.143 local terms energy: -146.711074 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -487.284508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.284508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.284508 (E_RNA) where: Base-Base interactions energy: -341.558 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.719 local terms energy: -145.283516 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -443.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.715404 (E_RNA) where: Base-Base interactions energy: -323.347 where: short stacking energy: -127.162 Base-Backbone interact. energy: -0.361 local terms energy: -120.007534 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -133.371915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.371915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.371915 (E_RNA) where: Base-Base interactions energy: -49.327 where: short stacking energy: -31.609 Base-Backbone interact. energy: -0.725 local terms energy: -83.319822 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.569 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -145.310252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.310252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.310252 (E_RNA) where: Base-Base interactions energy: -68.705 where: short stacking energy: -27.343 Base-Backbone interact. energy: -0.861 local terms energy: -77.157761 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: 3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -536.708621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708621 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.714 local terms energy: -155.708399 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -544.959491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959491 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.238 local terms energy: -159.062268 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -45.887 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -541.269636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.269636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.269636 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.021 local terms energy: -153.655932 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -534.421439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.421439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.421439 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.579 local terms energy: -157.041600 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -515.417390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.417390 (E_RNA) where: Base-Base interactions energy: -368.385 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.003 local terms energy: -147.029029 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -44.633 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -503.130798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.130798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.130798 (E_RNA) where: Base-Base interactions energy: -359.627 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.012 local terms energy: -143.615941 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -480.890981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.890981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.890981 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.044 local terms energy: -133.252869 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -41.776 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -409.944696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.944696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.944696 (E_RNA) where: Base-Base interactions energy: -278.454 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.119 local terms energy: -131.377036 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -135.969722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.969722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.969722 (E_RNA) where: Base-Base interactions energy: -49.452 where: short stacking energy: -37.909 Base-Backbone interact. energy: 0.269 local terms energy: -86.786947 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -127.607042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.607042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.607042 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -24.649 Base-Backbone interact. energy: -0.570 local terms energy: -93.182437 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -547.011008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011008 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.007 local terms energy: -162.871230 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.119 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -545.267433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267433 (E_RNA) where: Base-Base interactions energy: -394.888 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.122 local terms energy: -150.257086 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -536.646525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.646525 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.032 local terms energy: -158.857713 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -543.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.231332 (E_RNA) where: Base-Base interactions energy: -382.794 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.005 local terms energy: -160.905115 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -524.019549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.019549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.019549 (E_RNA) where: Base-Base interactions energy: -379.113 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.051 local terms energy: -144.855082 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -501.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.410637 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.047 local terms energy: -131.077372 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -480.369485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.369485 (E_RNA) where: Base-Base interactions energy: -337.796 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.028 local terms energy: -142.545654 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.065 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -410.613144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.613144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.613144 (E_RNA) where: Base-Base interactions energy: -294.501 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.174 local terms energy: -115.937671 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -27.753 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -128.711854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.711854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.711854 (E_RNA) where: Base-Base interactions energy: -50.387 where: short stacking energy: -43.072 Base-Backbone interact. energy: 1.321 local terms energy: -79.645526 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -119.580458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.580458 (E_RNA) where: Base-Base interactions energy: -31.644 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.438 local terms energy: -87.499163 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -556.778414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778414 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.002 local terms energy: -161.207873 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -535.421935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.421935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.421935 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.408 local terms energy: -151.768462 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -545.533640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533640 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.043 local terms energy: -154.270146 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -536.057489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057489 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.003 local terms energy: -154.255167 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -507.730555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.730555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730555 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.037 local terms energy: -139.372642 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -494.505017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.505017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.505017 (E_RNA) where: Base-Base interactions energy: -352.069 where: short stacking energy: -136.675 Base-Backbone interact. energy: 0.003 local terms energy: -142.438890 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.524 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -487.667384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.667384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.667384 (E_RNA) where: Base-Base interactions energy: -363.390 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.001 local terms energy: -124.275743 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -42.149 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: 281 Temperature: 1.250000 Total energy: -459.171014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.171014 (E_RNA) where: Base-Base interactions energy: -330.162 where: short stacking energy: -126.273 Base-Backbone interact. energy: -0.881 local terms energy: -128.128292 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -127.069794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.069794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.069794 (E_RNA) where: Base-Base interactions energy: -47.496 where: short stacking energy: -37.891 Base-Backbone interact. energy: -0.855 local terms energy: -78.719558 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: 3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -133.662016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.662016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662016 (E_RNA) where: Base-Base interactions energy: -63.566 where: short stacking energy: -45.495 Base-Backbone interact. energy: 2.329 local terms energy: -72.424952 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: 1.568 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -557.727746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727746 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.004 local terms energy: -163.696541 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.674 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -545.224459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224459 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.002 local terms energy: -156.399032 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -48.487 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -540.319692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.319692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319692 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.009 local terms energy: -158.003921 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -534.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.214414 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.124 local terms energy: -154.221811 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -500.921903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.921903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.921903 (E_RNA) where: Base-Base interactions energy: -362.393 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.006 local terms energy: -138.522964 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -512.017620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.017620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.017620 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -144.886 Base-Backbone interact. energy: -0.086 local terms energy: -149.925022 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -454.741708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741708 (E_RNA) where: Base-Base interactions energy: -323.030 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.035 local terms energy: -131.676545 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -482.905027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.905027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.905027 (E_RNA) where: Base-Base interactions energy: -347.508 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.076 local terms energy: -135.464890 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -130.295687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.295687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.295687 (E_RNA) where: Base-Base interactions energy: -51.642 where: short stacking energy: -39.129 Base-Backbone interact. energy: 1.617 local terms energy: -81.021156 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -10.307 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: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -114.254757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.254757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.254757 (E_RNA) where: Base-Base interactions energy: -29.512 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.440 local terms energy: -84.447316 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -13.971 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: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -552.460746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460746 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.073 local terms energy: -160.226832 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -551.696738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696738 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.001 local terms energy: -159.796564 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -534.504459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.504459 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.002 local terms energy: -151.120172 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.840 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -512.889870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.889870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.889870 (E_RNA) where: Base-Base interactions energy: -369.368 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.221 local terms energy: -143.300650 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -45.290 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -524.070506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.070506 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.001 local terms energy: -156.742537 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -495.098697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.098697 (E_RNA) where: Base-Base interactions energy: -352.788 where: short stacking energy: -132.480 Base-Backbone interact. energy: 0.095 local terms energy: -142.406035 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -451.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.333457 (E_RNA) where: Base-Base interactions energy: -326.161 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.188 local terms energy: -124.985108 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -30.909 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -469.920136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.920136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.920136 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.037 local terms energy: -117.540146 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -161.553614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.553614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.553614 (E_RNA) where: Base-Base interactions energy: -81.998 where: short stacking energy: -36.191 Base-Backbone interact. energy: -1.452 local terms energy: -78.103745 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -8.942 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -125.082930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.082930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.082930 (E_RNA) where: Base-Base interactions energy: -52.294 where: short stacking energy: -40.877 Base-Backbone interact. energy: 2.103 local terms energy: -74.892092 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: 3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -556.623290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623290 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.012 local terms energy: -167.341797 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.545 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -548.292263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292263 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.086 local terms energy: -163.860159 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -528.315071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.315071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.315071 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.002 local terms energy: -151.982930 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -528.849256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.849256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849256 (E_RNA) where: Base-Base interactions energy: -371.633 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.416 local terms energy: -156.800477 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -45.699 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -505.843755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.843755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.843755 (E_RNA) where: Base-Base interactions energy: -351.868 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.215 local terms energy: -153.760814 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -47.087 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -496.942255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.942255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.942255 (E_RNA) where: Base-Base interactions energy: -365.666 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.274 local terms energy: -131.115726 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -492.514963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.514963 (E_RNA) where: Base-Base interactions energy: -351.992 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.024 local terms energy: -141.677720 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -474.400921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.400921 (E_RNA) where: Base-Base interactions energy: -346.362 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.307 local terms energy: -127.731660 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -41.276 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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -164.459589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.459589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.459589 (E_RNA) where: Base-Base interactions energy: -77.001 where: short stacking energy: -51.546 Base-Backbone interact. energy: -1.078 local terms energy: -86.381227 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -118.615391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.615391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.615391 (E_RNA) where: Base-Base interactions energy: -32.462 where: short stacking energy: -24.508 Base-Backbone interact. energy: 0.407 local terms energy: -86.560185 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: 1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -549.082113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082113 (E_RNA) where: Base-Base interactions energy: -394.067 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.002 local terms energy: -155.435582 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -536.723867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.723867 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.001 local terms energy: -156.185778 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -534.184622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.184622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.184622 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.389 local terms energy: -157.102782 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -534.598773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.598773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598773 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.000 local terms energy: -160.252114 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -498.069961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069961 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.030 local terms energy: -131.828641 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -505.256814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.256814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256814 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.054 local terms energy: -147.789757 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -483.707472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.707472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.707472 (E_RNA) where: Base-Base interactions energy: -352.777 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.084 local terms energy: -130.847011 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -42.332 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -460.374238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.374238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.374238 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.128 local terms energy: -138.286095 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -130.177408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.177408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.177408 (E_RNA) where: Base-Base interactions energy: -44.558 where: short stacking energy: -39.586 Base-Backbone interact. energy: -1.525 local terms energy: -84.922786 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -131.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.011572 (E_RNA) where: Base-Base interactions energy: -54.392 where: short stacking energy: -37.788 Base-Backbone interact. energy: 1.403 local terms energy: -78.021815 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -547.287367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.287367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287367 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.165 local terms energy: -162.578528 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -545.566483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.566483 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.584 local terms energy: -159.639932 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.062 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -544.394816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394816 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.002 local terms energy: -164.465327 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -512.352899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.352899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.352899 (E_RNA) where: Base-Base interactions energy: -365.346 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.043 local terms energy: -146.963939 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -512.735966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735966 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.239 local terms energy: -147.937340 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -483.079186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.079186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.079186 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.238 local terms energy: -131.769646 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -517.860708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.860708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.860708 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.019 local terms energy: -145.910194 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -465.182787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.182787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.182787 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.142 local terms energy: -135.209129 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -119.642857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.642857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.642857 (E_RNA) where: Base-Base interactions energy: -37.874 where: short stacking energy: -30.808 Base-Backbone interact. energy: -0.901 local terms energy: -80.867535 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: 3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -150.348006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.348006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.348006 (E_RNA) where: Base-Base interactions energy: -62.568 where: short stacking energy: -44.256 Base-Backbone interact. energy: -0.672 local terms energy: -87.108087 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -540.936111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936111 (E_RNA) where: Base-Base interactions energy: -379.430 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.181 local terms energy: -161.569947 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.621 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -552.804203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804203 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.010 local terms energy: -172.337228 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.235 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -530.742967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.742967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742967 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.020 local terms energy: -150.778083 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -523.966906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966906 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.160 local terms energy: -144.103794 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -507.702249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.702249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702249 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.047 local terms energy: -142.727683 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -489.928794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.928794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.928794 (E_RNA) where: Base-Base interactions energy: -341.924 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.356 local terms energy: -147.649418 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -41.367 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -495.479770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.479770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479770 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.157 local terms energy: -142.133558 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -462.149361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.149361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.149361 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.097 local terms energy: -130.308453 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -129.416373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.416373 (E_RNA) where: Base-Base interactions energy: -39.476 where: short stacking energy: -30.703 Base-Backbone interact. energy: -0.560 local terms energy: -89.380340 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -12.187 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -123.248011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.248011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.248011 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -30.563 Base-Backbone interact. energy: -0.436 local terms energy: -76.759952 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -558.229794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.229794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229794 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.706 local terms energy: -162.560437 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.801 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -535.261524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.261524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.261524 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.235 local terms energy: -151.269574 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -537.403594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.403594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403594 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.003 local terms energy: -160.484658 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -535.408678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408678 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.553 local terms energy: -154.159207 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -46.698 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -524.410160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.410160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.410160 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.073 local terms energy: -152.819404 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -486.885235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.885235 (E_RNA) where: Base-Base interactions energy: -352.835 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.331 local terms energy: -133.718544 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -44.063 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -500.312042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.312042 (E_RNA) where: Base-Base interactions energy: -360.144 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.128 local terms energy: -140.039425 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -441.323832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.323832 (E_RNA) where: Base-Base interactions energy: -316.977 where: short stacking energy: -119.855 Base-Backbone interact. energy: -1.620 local terms energy: -124.471636 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -176.352951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.352951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.352951 (E_RNA) where: Base-Base interactions energy: -93.448 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.487 local terms energy: -82.417422 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: 1.933 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -137.428699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.428699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.428699 (E_RNA) where: Base-Base interactions energy: -62.571 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.097 local terms energy: -74.760329 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.628 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -552.541833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541833 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.000 local terms energy: -158.657049 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -550.527473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527473 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.001 local terms energy: -158.582839 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -539.424221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424221 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.004 local terms energy: -159.984682 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -523.421384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.421384 (E_RNA) where: Base-Base interactions energy: -381.909 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.010 local terms energy: -141.502696 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -521.683395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683395 (E_RNA) where: Base-Base interactions energy: -374.656 where: short stacking energy: -146.229 Base-Backbone interact. energy: 0.353 local terms energy: -147.380559 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -505.159378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.159378 (E_RNA) where: Base-Base interactions energy: -357.825 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.009 local terms energy: -147.325063 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -488.775477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.775477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.775477 (E_RNA) where: Base-Base interactions energy: -356.140 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.001 local terms energy: -133.506341 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -456.599991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.599991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.599991 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -124.608 Base-Backbone interact. energy: 0.683 local terms energy: -130.368289 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -148.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.410935 (E_RNA) where: Base-Base interactions energy: -75.704 where: short stacking energy: -35.449 Base-Backbone interact. energy: -0.675 local terms energy: -72.031470 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: 5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -124.910264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.910264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.910264 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -36.591 Base-Backbone interact. energy: 0.014 local terms energy: -83.678046 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -548.512709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.512709 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.067 local terms energy: -151.591908 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -549.024954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.024954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024954 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.000 local terms energy: -155.842318 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -541.504548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504548 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.283 local terms energy: -150.854606 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -538.643991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.643991 (E_RNA) where: Base-Base interactions energy: -383.832 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.008 local terms energy: -154.803847 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -499.616644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.616644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.616644 (E_RNA) where: Base-Base interactions energy: -352.786 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.003 local terms energy: -146.827891 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -499.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.616866 (E_RNA) where: Base-Base interactions energy: -353.664 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.589 local terms energy: -145.363919 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -45.747 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -487.526887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.526887 (E_RNA) where: Base-Base interactions energy: -342.974 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.792 local terms energy: -143.760470 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -41.951 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -452.679591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.679591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.679591 (E_RNA) where: Base-Base interactions energy: -322.637 where: short stacking energy: -127.240 Base-Backbone interact. energy: 0.001 local terms energy: -131.118744 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.750 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: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -129.470914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.470914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.470914 (E_RNA) where: Base-Base interactions energy: -37.041 where: short stacking energy: -34.058 Base-Backbone interact. energy: -1.368 local terms energy: -91.061963 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -3.784 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -139.191589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.191589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.191589 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -37.867 Base-Backbone interact. energy: 0.789 local terms energy: -97.307109 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -545.567059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567059 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.005 local terms energy: -161.033401 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.958 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -559.110371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110371 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.010 local terms energy: -167.577701 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.714 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: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -533.168246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168246 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.001 local terms energy: -159.618910 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.274 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -529.841387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.841387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.841387 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.721 local terms energy: -145.505782 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -533.458692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.458692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458692 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.256 local terms energy: -151.677604 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -511.562023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.562023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.562023 (E_RNA) where: Base-Base interactions energy: -361.366 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.050 local terms energy: -151.266451 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -492.176977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.176977 (E_RNA) where: Base-Base interactions energy: -355.168 where: short stacking energy: -138.954 Base-Backbone interact. energy: -0.299 local terms energy: -136.710132 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -40.776 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -475.936203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.936203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.936203 (E_RNA) where: Base-Base interactions energy: -337.647 where: short stacking energy: -135.494 Base-Backbone interact. energy: 1.226 local terms energy: -140.109640 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -144.129811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.129811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.129811 (E_RNA) where: Base-Base interactions energy: -47.784 where: short stacking energy: -33.444 Base-Backbone interact. energy: 1.414 local terms energy: -98.090953 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -129.888081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.888081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.888081 (E_RNA) where: Base-Base interactions energy: -47.449 where: short stacking energy: -45.498 Base-Backbone interact. energy: -0.213 local terms energy: -82.225665 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -553.421837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.421837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421837 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.000 local terms energy: -152.747399 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.343 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -559.973970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973970 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.004 local terms energy: -166.728431 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -537.129658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.129658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.129658 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.034 local terms energy: -148.718795 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -45.004 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -507.803653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.803653 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -140.427 Base-Backbone interact. energy: 0.437 local terms energy: -150.036759 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -45.441 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -510.670402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.670402 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.001 local terms energy: -138.710210 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -520.614829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.614829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.614829 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.003 local terms energy: -153.345677 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -491.413189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.413189 (E_RNA) where: Base-Base interactions energy: -349.809 where: short stacking energy: -136.517 Base-Backbone interact. energy: -0.032 local terms energy: -141.572442 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -460.916192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.916192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916192 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.843 local terms energy: -130.589724 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -132.741045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.741045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.741045 (E_RNA) where: Base-Base interactions energy: -48.701 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.435 local terms energy: -83.819056 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -140.442200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.442200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.442200 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.611 local terms energy: -87.585829 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -555.171554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171554 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.157 local terms energy: -153.958685 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -557.225189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225189 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.291 local terms energy: -163.035581 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.219 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -546.086611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.086611 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.122 local terms energy: -166.115968 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -523.186207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.186207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.186207 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.405 local terms energy: -151.455306 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -498.539749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.539749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.539749 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -138.622 Base-Backbone interact. energy: 0.334 local terms energy: -143.458473 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -514.173339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173339 (E_RNA) where: Base-Base interactions energy: -367.070 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.526 local terms energy: -146.907674 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -508.856385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.856385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.856385 (E_RNA) where: Base-Base interactions energy: -359.476 where: short stacking energy: -140.494 Base-Backbone interact. energy: -0.379 local terms energy: -150.939816 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -458.076319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.076319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.076319 (E_RNA) where: Base-Base interactions energy: -323.296 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.624 local terms energy: -134.156091 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -129.826821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.826821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.826821 (E_RNA) where: Base-Base interactions energy: -45.617 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.960 local terms energy: -83.249914 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: 6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -119.731746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.731746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.731746 (E_RNA) where: Base-Base interactions energy: -47.273 where: short stacking energy: -44.237 Base-Backbone interact. energy: -0.487 local terms energy: -71.971891 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.241 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -555.057051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.057051 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.043 local terms energy: -155.725905 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -552.206263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206263 (E_RNA) where: Base-Base interactions energy: -383.292 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.586 local terms energy: -168.328008 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.678 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -543.904687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904687 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.002 local terms energy: -161.025358 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -26.227 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: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -526.271784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.271784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271784 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.019 local terms energy: -158.094576 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -51.008 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -503.812925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.812925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.812925 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.031 local terms energy: -141.991439 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -508.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668814 (E_RNA) where: Base-Base interactions energy: -371.449 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.126 local terms energy: -137.138164 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -498.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.928572 (E_RNA) where: Base-Base interactions energy: -367.334 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.178 local terms energy: -131.416574 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -465.289253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.289253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.289253 (E_RNA) where: Base-Base interactions energy: -345.377 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.187 local terms energy: -119.724996 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -38.441 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -126.440866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.440866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.440866 (E_RNA) where: Base-Base interactions energy: -39.393 where: short stacking energy: -30.513 Base-Backbone interact. energy: 0.843 local terms energy: -87.891349 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -121.296058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.296058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.296058 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -40.589 Base-Backbone interact. energy: -0.348 local terms energy: -79.112937 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -16.332 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -547.167201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167201 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.283 local terms energy: -163.592990 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -551.167871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167871 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -158.181432 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -534.099832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.099832 (E_RNA) where: Base-Base interactions energy: -381.359 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.001 local terms energy: -152.891334 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -520.187949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.187949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.187949 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.009 local terms energy: -147.296691 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -45.621 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -518.316984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316984 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.006 local terms energy: -158.860331 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -501.259143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.259143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.259143 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.001 local terms energy: -144.306756 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -502.146095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.146095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.146095 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -142.344 Base-Backbone interact. energy: -0.097 local terms energy: -138.380947 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -463.893196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.893196 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -127.503 Base-Backbone interact. energy: 0.587 local terms energy: -134.789195 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -146.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.905242 (E_RNA) where: Base-Base interactions energy: -54.841 where: short stacking energy: -36.390 Base-Backbone interact. energy: 1.059 local terms energy: -93.122823 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -145.360542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.360542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.360542 (E_RNA) where: Base-Base interactions energy: -58.327 where: short stacking energy: -52.056 Base-Backbone interact. energy: -0.649 local terms energy: -86.384304 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -569.107606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107606 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.001 local terms energy: -176.106880 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -27.398 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -553.773333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773333 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.003 local terms energy: -168.791660 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -543.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924225 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.002 local terms energy: -156.114231 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -534.505043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505043 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.001 local terms energy: -155.699854 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -504.964843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.964843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964843 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.278 local terms energy: -148.470786 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -499.536905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.536905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.536905 (E_RNA) where: Base-Base interactions energy: -365.083 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.582 local terms energy: -133.871850 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -477.989273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.989273 (E_RNA) where: Base-Base interactions energy: -339.385 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.796 local terms energy: -137.882634 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -493.461379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.461379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.461379 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.012 local terms energy: -134.951593 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -167.965904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.965904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.965904 (E_RNA) where: Base-Base interactions energy: -77.565 where: short stacking energy: -49.732 Base-Backbone interact. energy: 0.916 local terms energy: -91.787807 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.435 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: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -137.068775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.068775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.068775 (E_RNA) where: Base-Base interactions energy: -57.660 where: short stacking energy: -34.828 Base-Backbone interact. energy: -0.672 local terms energy: -78.736573 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -560.142327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142327 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.002 local terms energy: -161.611868 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.211 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -542.143605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143605 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.008 local terms energy: -157.071122 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.125 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -544.442785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.442785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442785 (E_RNA) where: Base-Base interactions energy: -395.595 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -148.847010 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -525.369877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.369877 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.460 local terms energy: -157.047480 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.456 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -513.305730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305730 (E_RNA) where: Base-Base interactions energy: -371.632 where: short stacking energy: -150.277 Base-Backbone interact. energy: 0.270 local terms energy: -141.970293 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -514.914294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.914294 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.050 local terms energy: -138.735454 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -485.204735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.204735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.204735 (E_RNA) where: Base-Base interactions energy: -346.126 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.184 local terms energy: -138.894669 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -488.846785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.846785 (E_RNA) where: Base-Base interactions energy: -360.790 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.005 local terms energy: -128.112700 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -144.704344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.704344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.704344 (E_RNA) where: Base-Base interactions energy: -56.572 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.698 local terms energy: -87.434386 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -159.580491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.580491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.580491 (E_RNA) where: Base-Base interactions energy: -75.658 where: short stacking energy: -50.558 Base-Backbone interact. energy: -0.579 local terms energy: -83.344258 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -558.486572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.486572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486572 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.006 local terms energy: -159.892759 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -551.797794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.797794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797794 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.240 local terms energy: -163.451237 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -539.347987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.347987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347987 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.575 local terms energy: -156.952994 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.161 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -535.010664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010664 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.642 local terms energy: -151.190092 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -509.962000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.962000 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -134.113 Base-Backbone interact. energy: -1.010 local terms energy: -153.882191 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -517.408714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.408714 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.001 local terms energy: -141.306716 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -498.347315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.347315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.347315 (E_RNA) where: Base-Base interactions energy: -359.245 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.003 local terms energy: -139.298108 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -473.442837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.442837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.442837 (E_RNA) where: Base-Base interactions energy: -337.981 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.191 local terms energy: -135.270652 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -41.983 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -156.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.087948 (E_RNA) where: Base-Base interactions energy: -70.203 where: short stacking energy: -37.261 Base-Backbone interact. energy: -0.958 local terms energy: -84.927190 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -122.575867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.575867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.575867 (E_RNA) where: Base-Base interactions energy: -41.090 where: short stacking energy: -31.988 Base-Backbone interact. energy: -1.707 local terms energy: -79.779047 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: 12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -553.909595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909595 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.000 local terms energy: -165.172500 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -547.427426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427426 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.003 local terms energy: -156.533705 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -539.556722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556722 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.504 local terms energy: -149.783437 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -46.229 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: 299 Temperature: 1.050000 Total energy: -509.458683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.458683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.458683 (E_RNA) where: Base-Base interactions energy: -352.992 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.013 local terms energy: -156.452959 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -525.643632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.643632 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.002 local terms energy: -151.557717 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -497.868587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.868587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868587 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -144.820 Base-Backbone interact. energy: 0.991 local terms energy: -131.799986 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -486.125078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.125078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.125078 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -140.663 Base-Backbone interact. energy: -0.789 local terms energy: -133.994496 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -501.151283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.151283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.151283 (E_RNA) where: Base-Base interactions energy: -356.127 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.001 local terms energy: -145.022988 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -146.482149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.482149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.482149 (E_RNA) where: Base-Base interactions energy: -61.022 where: short stacking energy: -51.819 Base-Backbone interact. energy: 0.246 local terms energy: -85.706105 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -128.698075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.698075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.698075 (E_RNA) where: Base-Base interactions energy: -39.700 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.241 local terms energy: -88.756591 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: 7.446 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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -557.444167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444167 (E_RNA) where: Base-Base interactions energy: -386.180 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.001 local terms energy: -171.263523 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -546.057650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.057650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057650 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.004 local terms energy: -163.603178 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -516.383456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.383456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.383456 (E_RNA) where: Base-Base interactions energy: -356.005 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.034 local terms energy: -160.798748 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -537.187254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.187254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187254 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.007 local terms energy: -147.471874 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -519.899157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.899157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899157 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.003 local terms energy: -142.299941 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -497.578180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.578180 (E_RNA) where: Base-Base interactions energy: -353.598 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.093 local terms energy: -143.886977 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -42.979 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -508.076340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.076340 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.000 local terms energy: -147.309291 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -476.815547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.815547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815547 (E_RNA) where: Base-Base interactions energy: -335.901 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.404 local terms energy: -140.946596 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -143.069718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.069718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.069718 (E_RNA) where: Base-Base interactions energy: -64.780 where: short stacking energy: -42.275 Base-Backbone interact. energy: -1.649 local terms energy: -76.640782 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: 5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -154.944659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.944659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.944659 (E_RNA) where: Base-Base interactions energy: -84.276 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.270 local terms energy: -71.579473 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -553.499347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499347 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.414 local terms energy: -159.066310 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -528.285371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.285371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285371 (E_RNA) where: Base-Base interactions energy: -376.957 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.002 local terms energy: -151.326452 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -44.362 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -532.688426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.688426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.688426 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.127 local terms energy: -162.355033 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -45.829 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -528.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.203167 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.010 local terms energy: -147.148996 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -518.451727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.451727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451727 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.002 local terms energy: -140.719730 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -509.194762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.194762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.194762 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.161 local terms energy: -138.906254 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -500.731004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.731004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731004 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -136.550 Base-Backbone interact. energy: -0.001 local terms energy: -142.901731 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -494.711512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.711512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.711512 (E_RNA) where: Base-Base interactions energy: -357.824 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.264 local terms energy: -136.623622 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -134.802165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.802165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.802165 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -37.019 Base-Backbone interact. energy: 0.088 local terms energy: -92.444763 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -111.627064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.627064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.627064 (E_RNA) where: Base-Base interactions energy: -54.476 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.479 local terms energy: -56.672635 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: 5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -548.994183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994183 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -155.893 Base-Backbone interact. energy: 0.752 local terms energy: -166.842708 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -543.619670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619670 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.581 local terms energy: -161.639384 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.689 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -540.822956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.822956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822956 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.024 local terms energy: -162.407901 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -524.715222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.715222 (E_RNA) where: Base-Base interactions energy: -371.509 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.002 local terms energy: -153.204505 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -514.270573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.270573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.270573 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.014 local terms energy: -140.951825 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -529.114734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.114734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.114734 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.006 local terms energy: -157.482595 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -501.459546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.459546 (E_RNA) where: Base-Base interactions energy: -342.781 where: short stacking energy: -138.187 Base-Backbone interact. energy: 0.971 local terms energy: -159.649840 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -480.629788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629788 (E_RNA) where: Base-Base interactions energy: -331.334 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.182 local terms energy: -149.113306 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -121.717355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.717355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.717355 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -36.890 Base-Backbone interact. energy: -0.176 local terms energy: -77.494141 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: 7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -117.600798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.600798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.600798 (E_RNA) where: Base-Base interactions energy: -53.822 where: short stacking energy: -24.073 Base-Backbone interact. energy: -0.208 local terms energy: -63.571210 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: 11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -531.409908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.409908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409908 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.282 local terms energy: -152.981901 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -549.244198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.244198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.244198 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.002 local terms energy: -166.235994 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -536.581488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581488 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.003 local terms energy: -155.479564 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -520.505692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.505692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.505692 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.074 local terms energy: -151.138037 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -502.810199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.810199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.810199 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.023 local terms energy: -141.576198 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -511.474533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.474533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.474533 (E_RNA) where: Base-Base interactions energy: -355.787 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.015 local terms energy: -156.309670 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -506.844857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.844857 (E_RNA) where: Base-Base interactions energy: -369.875 where: short stacking energy: -148.160 Base-Backbone interact. energy: 2.870 local terms energy: -141.208803 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -504.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932019 (E_RNA) where: Base-Base interactions energy: -357.525 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.068 local terms energy: -147.339524 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -142.033433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.033433 (E_RNA) where: Base-Base interactions energy: -53.732 where: short stacking energy: -42.469 Base-Backbone interact. energy: -1.565 local terms energy: -86.736838 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -12.133 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: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -128.282019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.282019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.282019 (E_RNA) where: Base-Base interactions energy: -54.889 where: short stacking energy: -37.999 Base-Backbone interact. energy: -0.949 local terms energy: -73.183590 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -560.223065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223065 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.014 local terms energy: -169.724436 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -51.294 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -521.864134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864134 (E_RNA) where: Base-Base interactions energy: -367.632 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.269 local terms energy: -153.962175 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -533.805763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.805763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805763 (E_RNA) where: Base-Base interactions energy: -376.198 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.001 local terms energy: -157.607195 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.573 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -539.913777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.913777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913777 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.001 local terms energy: -151.437658 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -503.321663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.321663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.321663 (E_RNA) where: Base-Base interactions energy: -351.364 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.011 local terms energy: -151.946451 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -43.164 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -478.762202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.762202 (E_RNA) where: Base-Base interactions energy: -344.357 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.417 local terms energy: -133.987561 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -505.447421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.447421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.447421 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.287 local terms energy: -137.686562 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.151 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -499.240944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240944 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.005 local terms energy: -142.632388 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -144.109429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.109429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.109429 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -41.498 Base-Backbone interact. energy: 0.893 local terms energy: -73.880001 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -8.718 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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -122.018974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.018974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.018974 (E_RNA) where: Base-Base interactions energy: -41.227 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.759 local terms energy: -80.033019 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -0.884 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -552.096824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.096824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096824 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.584 local terms energy: -170.385284 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -51.617 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -551.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293122 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.265 local terms energy: -161.220086 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -538.374423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374423 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.018 local terms energy: -149.329122 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -534.056615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056615 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.001 local terms energy: -155.905223 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -508.975359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.975359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975359 (E_RNA) where: Base-Base interactions energy: -358.454 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.419 local terms energy: -150.101991 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -508.940316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.940316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940316 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.235 local terms energy: -146.110408 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -465.458650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.458650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458650 (E_RNA) where: Base-Base interactions energy: -340.881 where: short stacking energy: -135.628 Base-Backbone interact. energy: -0.134 local terms energy: -124.444055 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -40.208 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -504.582019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.582019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.582019 (E_RNA) where: Base-Base interactions energy: -365.092 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.640 local terms energy: -140.034575 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -176.677737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.677737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.677737 (E_RNA) where: Base-Base interactions energy: -81.832 where: short stacking energy: -32.483 Base-Backbone interact. energy: 0.137 local terms energy: -94.982871 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -12.000 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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -126.865003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.865003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.865003 (E_RNA) where: Base-Base interactions energy: -40.462 where: short stacking energy: -36.432 Base-Backbone interact. energy: -2.074 local terms energy: -84.906056 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.218 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: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -564.836748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836748 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.007 local terms energy: -160.504101 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.135 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: 306 Temperature: 0.950000 Total energy: -546.822831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.822831 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.671 local terms energy: -157.432516 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -51.275 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -535.325090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.325090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.325090 (E_RNA) where: Base-Base interactions energy: -380.181 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.003 local terms energy: -155.141604 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -529.634896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.634896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634896 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -147.815 Base-Backbone interact. energy: 0.028 local terms energy: -153.867873 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -523.134165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.134165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.134165 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -145.796 Base-Backbone interact. energy: 0.159 local terms energy: -149.981951 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -482.097473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.097473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.097473 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.098 local terms energy: -128.354899 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -505.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376076 (E_RNA) where: Base-Base interactions energy: -362.133 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.638 local terms energy: -143.102636 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -475.046235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.046235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.046235 (E_RNA) where: Base-Base interactions energy: -330.363 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.245 local terms energy: -144.438371 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -182.102508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.102508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.102508 (E_RNA) where: Base-Base interactions energy: -89.575 where: short stacking energy: -44.270 Base-Backbone interact. energy: -0.331 local terms energy: -92.196595 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -141.208999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.208999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.208999 (E_RNA) where: Base-Base interactions energy: -49.203 where: short stacking energy: -41.627 Base-Backbone interact. energy: -1.828 local terms energy: -92.456437 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: 1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -555.595951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595951 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.001 local terms energy: -161.054408 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -541.088121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.088121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.088121 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.101 local terms energy: -164.888939 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -542.452002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.452002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452002 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.577 local terms energy: -150.565715 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -514.708024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.708024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708024 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -153.414 Base-Backbone interact. energy: 0.072 local terms energy: -148.382261 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -45.621 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -498.304208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304208 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.005 local terms energy: -148.361933 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -514.186063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.186063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186063 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.513 local terms energy: -148.371686 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -481.218025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218025 (E_RNA) where: Base-Base interactions energy: -341.284 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.003 local terms energy: -139.930820 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.235 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -474.043462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.043462 (E_RNA) where: Base-Base interactions energy: -334.125 where: short stacking energy: -128.865 Base-Backbone interact. energy: -0.317 local terms energy: -139.602262 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -211.099273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.099273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.099273 (E_RNA) where: Base-Base interactions energy: -116.852 where: short stacking energy: -54.201 Base-Backbone interact. energy: -0.484 local terms energy: -94.261794 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -120.964486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.964486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.964486 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -22.932 Base-Backbone interact. energy: -1.047 local terms energy: -86.636457 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -544.673629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673629 (E_RNA) where: Base-Base interactions energy: -387.697 where: short stacking energy: -155.662 Base-Backbone interact. energy: 1.919 local terms energy: -158.896036 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.494 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -549.850028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850028 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.043 local terms energy: -158.467186 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -541.814518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.814518 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.035 local terms energy: -152.426333 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -527.880811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.880811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880811 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.177 local terms energy: -157.297917 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -508.057716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.057716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.057716 (E_RNA) where: Base-Base interactions energy: -353.548 where: short stacking energy: -134.149 Base-Backbone interact. energy: -1.145 local terms energy: -153.603314 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -495.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.142517 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.022 local terms energy: -143.744924 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -460.990906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.990906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.990906 (E_RNA) where: Base-Base interactions energy: -328.200 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.036 local terms energy: -132.754814 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -14.371 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -489.593512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.593512 (E_RNA) where: Base-Base interactions energy: -354.546 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.292 local terms energy: -134.754996 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -134.007865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.007865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.007865 (E_RNA) where: Base-Base interactions energy: -42.102 where: short stacking energy: -36.679 Base-Backbone interact. energy: 0.067 local terms energy: -91.972983 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -11.656 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -179.895514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.895514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.895514 (E_RNA) where: Base-Base interactions energy: -94.432 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.323 local terms energy: -85.140273 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -545.845070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.845070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845070 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.274 local terms energy: -160.842547 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -555.405331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.405331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405331 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.002 local terms energy: -168.475765 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.808 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: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -535.546736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.546736 (E_RNA) where: Base-Base interactions energy: -380.985 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.005 local terms energy: -154.557425 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.338 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -520.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621350 (E_RNA) where: Base-Base interactions energy: -374.667 where: short stacking energy: -146.111 Base-Backbone interact. energy: -1.418 local terms energy: -144.607191 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -526.560500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.560500 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.072 local terms energy: -155.687659 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -502.476238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.476238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.476238 (E_RNA) where: Base-Base interactions energy: -363.571 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.025 local terms energy: -138.880136 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.418 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -490.693449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.693449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693449 (E_RNA) where: Base-Base interactions energy: -348.905 where: short stacking energy: -139.436 Base-Backbone interact. energy: -0.258 local terms energy: -141.531353 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.253 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -487.300721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.300721 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.020 local terms energy: -130.376684 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -134.233507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.233507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.233507 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.736 local terms energy: -76.437583 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -128.074069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.074069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.074069 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.671 local terms energy: -66.888646 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: 11.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -561.213687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213687 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.044 local terms energy: -162.495646 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -546.034239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.034239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034239 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.006 local terms energy: -155.705617 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -536.443190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443190 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.016 local terms energy: -148.541792 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -532.899255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.899255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899255 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -149.304 Base-Backbone interact. energy: 1.097 local terms energy: -154.395471 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -534.418554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.418554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418554 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.003 local terms energy: -165.005960 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -481.577756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.577756 (E_RNA) where: Base-Base interactions energy: -343.805 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.491 local terms energy: -137.281547 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -484.052872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.052872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052872 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.101 local terms energy: -129.457415 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -457.783075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.783075 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.077 local terms energy: -126.470839 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -136.810550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.810550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.810550 (E_RNA) where: Base-Base interactions energy: -52.489 where: short stacking energy: -45.886 Base-Backbone interact. energy: 1.166 local terms energy: -85.487706 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -2.347 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -126.560354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.560354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.560354 (E_RNA) where: Base-Base interactions energy: -39.935 where: short stacking energy: -34.530 Base-Backbone interact. energy: 0.440 local terms energy: -87.066033 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -566.336140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336140 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.150 local terms energy: -165.251534 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -542.119102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.119102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.119102 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.006 local terms energy: -161.389032 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -532.709547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.709547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709547 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.019 local terms energy: -167.137743 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -48.296 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -530.266926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.266926 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.157 local terms energy: -146.159839 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -519.660712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.660712 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.006 local terms energy: -155.984676 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.326 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: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -479.587207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.587207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.587207 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.311 local terms energy: -133.948573 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -497.736485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.736485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.736485 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.005 local terms energy: -128.344630 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -458.849679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849679 (E_RNA) where: Base-Base interactions energy: -334.180 where: short stacking energy: -129.774 Base-Backbone interact. energy: -0.174 local terms energy: -124.495974 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.112 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -170.876354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.876354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.876354 (E_RNA) where: Base-Base interactions energy: -83.451 where: short stacking energy: -34.274 Base-Backbone interact. energy: -0.173 local terms energy: -87.252765 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -15.560 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -130.743859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.743859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.743859 (E_RNA) where: Base-Base interactions energy: -50.803 where: short stacking energy: -28.325 Base-Backbone interact. energy: -1.155 local terms energy: -78.786060 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -18.441 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -553.222503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.222503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222503 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.042 local terms energy: -160.127203 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.001 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -548.762017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762017 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.285 local terms energy: -159.095581 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.138 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -532.053658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053658 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.572 local terms energy: -143.536605 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -529.278818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.278818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.278818 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.009 local terms energy: -153.397254 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.780 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: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -528.495692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495692 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.225 local terms energy: -149.770306 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -512.790883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790883 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.479 local terms energy: -149.821182 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -477.418019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.418019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.418019 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.135 local terms energy: -136.074184 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -494.530251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.530251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530251 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.284 local terms energy: -133.287400 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -127.409959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.409959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.409959 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -38.823 Base-Backbone interact. energy: 1.200 local terms energy: -86.306073 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -121.772891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.772891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.772891 (E_RNA) where: Base-Base interactions energy: -45.707 where: short stacking energy: -43.614 Base-Backbone interact. energy: 2.106 local terms energy: -78.171616 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -1.725 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -544.804891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804891 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.109 local terms energy: -153.569884 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.599 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: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -550.798021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798021 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.009 local terms energy: -156.807061 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.714 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -544.958185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.958185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958185 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.003 local terms energy: -164.107783 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -542.624012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624012 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.211 local terms energy: -152.080578 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -518.097144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097144 (E_RNA) where: Base-Base interactions energy: -373.541 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.001 local terms energy: -144.555155 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -521.525594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.525594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.525594 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.227 local terms energy: -147.840631 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -487.385509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.385509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.385509 (E_RNA) where: Base-Base interactions energy: -339.592 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.004 local terms energy: -147.789674 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -499.388482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.388482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388482 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.166 local terms energy: -136.755777 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -44.876 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -123.284004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.284004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.284004 (E_RNA) where: Base-Base interactions energy: -33.303 where: short stacking energy: -20.565 Base-Backbone interact. energy: 2.119 local terms energy: -92.099999 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: 10.452 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -127.716525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.716525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.716525 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -28.899 Base-Backbone interact. energy: -0.623 local terms energy: -86.968554 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -3.377 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: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -550.088012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088012 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.194 local terms energy: -158.162035 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -552.911969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911969 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.011 local terms energy: -163.819126 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -545.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137848 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.001 local terms energy: -167.454485 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -531.964369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.964369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964369 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.029 local terms energy: -158.192160 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -517.853761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.853761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853761 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.214 local terms energy: -150.005431 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -510.851695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.851695 (E_RNA) where: Base-Base interactions energy: -364.078 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.032 local terms energy: -146.740865 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -492.487413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.487413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.487413 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.007 local terms energy: -147.711239 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -462.342286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.342286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.342286 (E_RNA) where: Base-Base interactions energy: -322.537 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.003 local terms energy: -139.802213 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -137.566656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.566656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.566656 (E_RNA) where: Base-Base interactions energy: -47.556 where: short stacking energy: -35.708 Base-Backbone interact. energy: -0.891 local terms energy: -89.119597 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -16.018 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -121.211356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.211356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.211356 (E_RNA) where: Base-Base interactions energy: -42.039 where: short stacking energy: -38.518 Base-Backbone interact. energy: -0.830 local terms energy: -79.413062 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: 6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -554.363836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363836 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.003 local terms energy: -163.420866 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -553.105140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105140 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.040 local terms energy: -163.006016 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -536.189586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.189586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189586 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.332 local terms energy: -161.506941 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -520.616147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.616147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.616147 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.008 local terms energy: -154.020042 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -508.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787034 (E_RNA) where: Base-Base interactions energy: -355.021 where: short stacking energy: -139.651 Base-Backbone interact. energy: 0.299 local terms energy: -154.064407 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -45.181 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -505.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.442436 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -138.847 Base-Backbone interact. energy: 0.099 local terms energy: -140.608316 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -509.765108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.765108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765108 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.054 local terms energy: -140.379133 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -468.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.194441 (E_RNA) where: Base-Base interactions energy: -333.916 where: short stacking energy: -130.052 Base-Backbone interact. energy: -0.025 local terms energy: -134.252974 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -159.296277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.296277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.296277 (E_RNA) where: Base-Base interactions energy: -74.600 where: short stacking energy: -45.247 Base-Backbone interact. energy: 1.275 local terms energy: -85.970757 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -121.418767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.418767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.418767 (E_RNA) where: Base-Base interactions energy: -35.871 where: short stacking energy: -26.622 Base-Backbone interact. energy: -0.931 local terms energy: -84.616899 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -10.997 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -564.187742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.187742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187742 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.020 local terms energy: -162.757608 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.348 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -562.097226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097226 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.000 local terms energy: -167.322773 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.881 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -542.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953956 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.278 local terms energy: -166.044485 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -520.057509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.057509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.057509 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.009 local terms energy: -149.608638 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -526.893096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.893096 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.005 local terms energy: -154.244744 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -514.836498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.836498 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.014 local terms energy: -146.748279 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -477.435249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.435249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.435249 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.007 local terms energy: -132.109016 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -496.063892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.063892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.063892 (E_RNA) where: Base-Base interactions energy: -349.561 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.001 local terms energy: -146.501969 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -133.578797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.578797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.578797 (E_RNA) where: Base-Base interactions energy: -48.941 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.141 local terms energy: -84.510440 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -151.708906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.708906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.708906 (E_RNA) where: Base-Base interactions energy: -63.366 where: short stacking energy: -33.796 Base-Backbone interact. energy: -0.692 local terms energy: -87.678126 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -549.574579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574579 (E_RNA) where: Base-Base interactions energy: -386.697 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.013 local terms energy: -162.864850 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -549.795701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795701 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.159 local terms energy: -154.674592 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -551.200113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.200113 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.005 local terms energy: -159.099287 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -516.132681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132681 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.010 local terms energy: -151.536544 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -514.913706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.913706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.913706 (E_RNA) where: Base-Base interactions energy: -369.075 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.001 local terms energy: -146.437825 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -499.860762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.860762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.860762 (E_RNA) where: Base-Base interactions energy: -352.870 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.124 local terms energy: -146.934010 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -508.525944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.525944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.525944 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.001 local terms energy: -145.562240 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -506.234086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.234086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.234086 (E_RNA) where: Base-Base interactions energy: -359.112 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.013 local terms energy: -147.108595 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -133.565151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565151 (E_RNA) where: Base-Base interactions energy: -44.609 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.882 local terms energy: -88.074242 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -123.800486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.800486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.800486 (E_RNA) where: Base-Base interactions energy: -37.482 where: short stacking energy: -24.251 Base-Backbone interact. energy: -1.227 local terms energy: -85.091347 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: 5.701 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -552.225949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225949 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -154.549622 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.662 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -542.312700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312700 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.204 local terms energy: -160.283797 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -50.590 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -547.991324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991324 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.007 local terms energy: -156.748473 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -538.256826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256826 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.216 local terms energy: -159.461873 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -494.382890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.382890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382890 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.265 local terms energy: -134.013972 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -516.823303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.823303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.823303 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.244 local terms energy: -151.171025 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -485.468098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.468098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.468098 (E_RNA) where: Base-Base interactions energy: -343.897 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.001 local terms energy: -141.570039 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.183 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -488.964011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.964011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.964011 (E_RNA) where: Base-Base interactions energy: -349.346 where: short stacking energy: -135.524 Base-Backbone interact. energy: 0.056 local terms energy: -139.673864 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -130.089849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.089849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.089849 (E_RNA) where: Base-Base interactions energy: -49.211 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.827 local terms energy: -80.051334 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -129.215130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.215130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.215130 (E_RNA) where: Base-Base interactions energy: -48.407 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.736 local terms energy: -82.031764 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -10.010 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: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -555.559431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.559431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559431 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.664 local terms energy: -155.491935 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -554.844756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.844756 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.550 local terms energy: -160.574200 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -541.781632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.781632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.781632 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.047 local terms energy: -149.941573 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -545.460369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460369 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.004 local terms energy: -160.209333 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.363 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: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -515.344573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.344573 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.013 local terms energy: -138.280863 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.457 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -519.095159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.095159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.095159 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.022 local terms energy: -150.651196 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -507.423892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.423892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423892 (E_RNA) where: Base-Base interactions energy: -373.572 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.003 local terms energy: -133.879028 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -481.656239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.656239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.656239 (E_RNA) where: Base-Base interactions energy: -345.048 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.213 local terms energy: -136.395995 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -128.610920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.610920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.610920 (E_RNA) where: Base-Base interactions energy: -37.505 where: short stacking energy: -16.375 Base-Backbone interact. energy: -1.514 local terms energy: -89.592122 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -118.633448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.633448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.633448 (E_RNA) where: Base-Base interactions energy: -25.103 where: short stacking energy: -18.626 Base-Backbone interact. energy: -0.469 local terms energy: -93.061829 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: 4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -559.447915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447915 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.004 local terms energy: -168.062793 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.221 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -547.819130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.819130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819130 (E_RNA) where: Base-Base interactions energy: -390.832 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.002 local terms energy: -159.192931 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -533.081744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.081744 (E_RNA) where: Base-Base interactions energy: -375.570 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.019 local terms energy: -159.396309 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -525.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.168513 (E_RNA) where: Base-Base interactions energy: -381.422 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.014 local terms energy: -143.732858 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.384 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -524.662370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.662370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.662370 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.001 local terms energy: -144.779364 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -503.067092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.067092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.067092 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.291 local terms energy: -148.282065 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -43.509 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -514.445458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.445458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445458 (E_RNA) where: Base-Base interactions energy: -375.773 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.002 local terms energy: -140.331199 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -504.339145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.339145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.339145 (E_RNA) where: Base-Base interactions energy: -366.817 where: short stacking energy: -150.315 Base-Backbone interact. energy: 1.161 local terms energy: -138.682946 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -145.328969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.328969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.328969 (E_RNA) where: Base-Base interactions energy: -57.298 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.601 local terms energy: -87.429403 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -120.222269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.222269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.222269 (E_RNA) where: Base-Base interactions energy: -50.244 where: short stacking energy: -38.846 Base-Backbone interact. energy: 0.152 local terms energy: -70.130449 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -558.666102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666102 (E_RNA) where: Base-Base interactions energy: -395.273 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.002 local terms energy: -163.390983 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.406 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -536.314906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314906 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -152.153 Base-Backbone interact. energy: 2.504 local terms energy: -161.215219 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -537.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.419814 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -156.567 Base-Backbone interact. energy: 1.196 local terms energy: -154.540188 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -528.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.409743 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.004 local terms energy: -152.129151 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.391 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -527.428330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.428330 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -150.483 Base-Backbone interact. energy: 1.821 local terms energy: -144.506205 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -502.915351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.915351 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -143.469 Base-Backbone interact. energy: 0.385 local terms energy: -142.265004 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -478.152290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.152290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.152290 (E_RNA) where: Base-Base interactions energy: -338.627 where: short stacking energy: -133.844 Base-Backbone interact. energy: 0.453 local terms energy: -141.226658 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -485.526916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.526916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.526916 (E_RNA) where: Base-Base interactions energy: -344.718 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.294 local terms energy: -140.515088 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -43.234 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -126.485604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.485604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.485604 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -34.039 Base-Backbone interact. energy: 0.213 local terms energy: -80.510036 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -123.650036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.650036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.650036 (E_RNA) where: Base-Base interactions energy: -29.400 where: short stacking energy: -25.882 Base-Backbone interact. energy: -0.924 local terms energy: -93.326252 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -549.278657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.278657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.278657 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.157 local terms energy: -159.816319 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -49.280 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -527.137889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137889 (E_RNA) where: Base-Base interactions energy: -382.290 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.001 local terms energy: -145.151764 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -541.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.657255 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.297 local terms energy: -151.608875 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -532.040716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.040716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.040716 (E_RNA) where: Base-Base interactions energy: -375.324 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.003 local terms energy: -157.024102 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -512.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136157 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.093 local terms energy: -149.117519 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -510.016361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016361 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.575 local terms energy: -141.382960 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -494.088088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.088088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.088088 (E_RNA) where: Base-Base interactions energy: -352.664 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.041 local terms energy: -141.382403 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -493.817286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.817286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.817286 (E_RNA) where: Base-Base interactions energy: -351.200 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.028 local terms energy: -142.588970 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -43.858 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -132.205762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.205762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.205762 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -26.028 Base-Backbone interact. energy: -0.471 local terms energy: -86.335086 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: 6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -120.116962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.116962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.116962 (E_RNA) where: Base-Base interactions energy: -37.183 where: short stacking energy: -30.616 Base-Backbone interact. energy: 0.460 local terms energy: -83.394370 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -545.330421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.330421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330421 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.000 local terms energy: -157.768565 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -547.277375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.277375 (E_RNA) where: Base-Base interactions energy: -385.023 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.001 local terms energy: -162.592051 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.862 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: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -532.404933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.404933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.404933 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.174 local terms energy: -154.813614 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -533.518296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.518296 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.002 local terms energy: -153.359660 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -519.260829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260829 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -150.937 Base-Backbone interact. energy: 0.021 local terms energy: -142.173223 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -525.309770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309770 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.632524 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -499.242543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.242543 (E_RNA) where: Base-Base interactions energy: -361.061 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.045 local terms energy: -138.137040 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -43.258 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -484.860098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.860098 (E_RNA) where: Base-Base interactions energy: -351.835 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.418 local terms energy: -132.607063 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -136.661199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.661199 (E_RNA) where: Base-Base interactions energy: -49.137 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.092 local terms energy: -87.432060 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: 9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -124.159702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.159702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.159702 (E_RNA) where: Base-Base interactions energy: -33.233 where: short stacking energy: -24.228 Base-Backbone interact. energy: -1.691 local terms energy: -89.235785 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -560.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788275 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.034 local terms energy: -160.351268 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -542.030923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.030923 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.404 local terms energy: -160.955354 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -549.485405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.485405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485405 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.001 local terms energy: -165.334068 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -526.898323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.898323 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.148 local terms energy: -155.133922 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -511.418163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.418163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.418163 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.002 local terms energy: -136.589398 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -43.256 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -507.791239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791239 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.232 local terms energy: -137.193391 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -510.592792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592792 (E_RNA) where: Base-Base interactions energy: -359.558 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.219 local terms energy: -150.815630 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -484.174347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.174347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.174347 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.007 local terms energy: -127.099650 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -156.163255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.163255 (E_RNA) where: Base-Base interactions energy: -55.301 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.202 local terms energy: -100.659959 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -7.468 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -131.808379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.808379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.808379 (E_RNA) where: Base-Base interactions energy: -59.128 where: short stacking energy: -41.108 Base-Backbone interact. energy: -0.317 local terms energy: -72.363317 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -560.175484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.175484 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.030 local terms energy: -161.556610 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -551.614137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.614137 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.270 local terms energy: -158.198109 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -558.589061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.589061 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.606 local terms energy: -163.195239 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -527.803682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.803682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.803682 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.290 local terms energy: -154.866361 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -491.830307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.830307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830307 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.039 local terms energy: -134.971197 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -488.642529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.642529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.642529 (E_RNA) where: Base-Base interactions energy: -348.837 where: short stacking energy: -135.023 Base-Backbone interact. energy: 0.371 local terms energy: -140.183320 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -504.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.969621 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.170 local terms energy: -149.868634 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -477.547051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.547051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.547051 (E_RNA) where: Base-Base interactions energy: -351.011 where: short stacking energy: -145.369 Base-Backbone interact. energy: -1.912 local terms energy: -124.624457 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -43.359 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -139.151560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.151560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.151560 (E_RNA) where: Base-Base interactions energy: -43.521 where: short stacking energy: -32.483 Base-Backbone interact. energy: -1.597 local terms energy: -94.033588 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -3.583 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -123.615336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.615336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.615336 (E_RNA) where: Base-Base interactions energy: -39.573 where: short stacking energy: -33.295 Base-Backbone interact. energy: 0.991 local terms energy: -85.034045 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -552.901727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901727 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -152.071 Base-Backbone interact. energy: 0.537 local terms energy: -171.926398 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -551.314089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314089 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.116 local terms energy: -157.959204 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -531.291582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.291582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291582 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.261 local terms energy: -156.678112 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -527.445715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.445715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.445715 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.015 local terms energy: -147.518586 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -46.237 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -516.353023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.353023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.353023 (E_RNA) where: Base-Base interactions energy: -360.157 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.118 local terms energy: -156.077437 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -43.269 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -492.703483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.703483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.703483 (E_RNA) where: Base-Base interactions energy: -356.390 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.044 local terms energy: -136.269203 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -502.546818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.546818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.546818 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.208 local terms energy: -145.284988 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -504.002313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.002313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002313 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.000 local terms energy: -144.303275 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -156.248719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.248719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.248719 (E_RNA) where: Base-Base interactions energy: -74.642 where: short stacking energy: -35.409 Base-Backbone interact. energy: 1.139 local terms energy: -83.321701 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -121.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.606722 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -34.566 Base-Backbone interact. energy: 1.244 local terms energy: -81.194925 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -559.788072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788072 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -154.634 Base-Backbone interact. energy: -1.199 local terms energy: -163.155547 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -540.326957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.326957 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.024 local terms energy: -160.544998 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -535.917899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.917899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.917899 (E_RNA) where: Base-Base interactions energy: -387.601 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.201 local terms energy: -148.116188 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -515.205179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.205179 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -145.066 Base-Backbone interact. energy: 1.462 local terms energy: -154.124780 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -508.660217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660217 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.351 local terms energy: -141.871955 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -509.522676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.522676 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.471 local terms energy: -149.141619 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -475.972450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.972450 (E_RNA) where: Base-Base interactions energy: -350.029 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.371 local terms energy: -125.572915 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -479.825688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.825688 (E_RNA) where: Base-Base interactions energy: -350.785 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.032 local terms energy: -129.008719 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -177.962702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.962702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.962702 (E_RNA) where: Base-Base interactions energy: -91.512 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.644 local terms energy: -85.806778 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -139.149909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.149909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.149909 (E_RNA) where: Base-Base interactions energy: -51.483 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.042 local terms energy: -87.625508 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: 3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -540.791254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791254 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.017 local terms energy: -152.058483 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -535.634409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.634409 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.217 local terms energy: -161.273697 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -542.729917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729917 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.003 local terms energy: -152.742735 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -514.189105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.189105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.189105 (E_RNA) where: Base-Base interactions energy: -362.728 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.416 local terms energy: -151.044941 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -519.570036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570036 (E_RNA) where: Base-Base interactions energy: -367.125 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.002 local terms energy: -152.442272 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -485.485666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.485666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.485666 (E_RNA) where: Base-Base interactions energy: -352.831 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.001 local terms energy: -132.819740 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -498.259349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.259349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.259349 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.004 local terms energy: -142.791404 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -472.387295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.387295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.387295 (E_RNA) where: Base-Base interactions energy: -333.733 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.216 local terms energy: -139.254838 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -153.169242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.169242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.169242 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -36.850 Base-Backbone interact. energy: -0.430 local terms energy: -80.261305 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -3.000 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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -129.516621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.516621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.516621 (E_RNA) where: Base-Base interactions energy: -51.251 where: short stacking energy: -32.828 Base-Backbone interact. energy: -0.215 local terms energy: -78.290762 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: 6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -557.170632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.170632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.170632 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.626 local terms energy: -165.850784 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.747 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -543.936224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936224 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.001 local terms energy: -154.557003 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.436 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -521.499523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.499523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499523 (E_RNA) where: Base-Base interactions energy: -365.380 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.011 local terms energy: -159.243418 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.494 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: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -515.697208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.697208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.697208 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.491 local terms energy: -145.848245 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -42.606 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -523.178935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.178935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178935 (E_RNA) where: Base-Base interactions energy: -373.330 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.071 local terms energy: -149.778494 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -507.972137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972137 (E_RNA) where: Base-Base interactions energy: -361.786 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.162 local terms energy: -146.023717 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -489.802908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.802908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.802908 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -132.930 Base-Backbone interact. energy: 0.497 local terms energy: -145.899893 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -472.375662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.375662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.375662 (E_RNA) where: Base-Base interactions energy: -345.632 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.033 local terms energy: -127.655692 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -135.347008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.347008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.347008 (E_RNA) where: Base-Base interactions energy: -38.334 where: short stacking energy: -30.998 Base-Backbone interact. energy: -0.544 local terms energy: -96.469010 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -3.205 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -143.193850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.193850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.193850 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -33.436 Base-Backbone interact. energy: 1.642 local terms energy: -82.977861 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: 0.915 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -554.473728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473728 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.165 local terms energy: -163.649204 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -553.471639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471639 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.515 local terms energy: -171.677756 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.413 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -518.258953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.258953 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.041 local terms energy: -150.434821 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -505.832088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832088 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.096 local terms energy: -140.789592 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -42.162 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: 330 Temperature: 1.100000 Total energy: -494.042636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.042636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.042636 (E_RNA) where: Base-Base interactions energy: -348.446 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.171 local terms energy: -145.424998 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -497.645238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645238 (E_RNA) where: Base-Base interactions energy: -343.455 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.318 local terms energy: -154.452873 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -489.085023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.085023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085023 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.214 local terms energy: -129.687257 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -485.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.485761 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -133.914 Base-Backbone interact. energy: 0.060 local terms energy: -134.799451 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -135.010726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.010726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.010726 (E_RNA) where: Base-Base interactions energy: -44.512 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.457 local terms energy: -90.042018 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -123.286566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.286566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.286566 (E_RNA) where: Base-Base interactions energy: -43.855 where: short stacking energy: -35.523 Base-Backbone interact. energy: 0.178 local terms energy: -79.894370 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -562.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011566 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.003 local terms energy: -168.668291 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -547.219592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219592 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -159.702 Base-Backbone interact. energy: 0.394 local terms energy: -163.667460 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -521.250761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.250761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.250761 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.097 local terms energy: -149.736573 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -498.720626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720626 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.313 local terms energy: -147.801802 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -506.776123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.776123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.776123 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.563 local terms energy: -132.216402 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -502.482127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.482127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482127 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.100 local terms energy: -142.944025 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -463.524711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.524711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.524711 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.251 local terms energy: -131.549603 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -486.756950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.756950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.756950 (E_RNA) where: Base-Base interactions energy: -352.192 where: short stacking energy: -132.519 Base-Backbone interact. energy: 0.085 local terms energy: -134.649973 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -130.962932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.962932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.962932 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -34.332 Base-Backbone interact. energy: -2.370 local terms energy: -87.286417 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -134.728030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.728030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.728030 (E_RNA) where: Base-Base interactions energy: -55.195 where: short stacking energy: -36.185 Base-Backbone interact. energy: -0.689 local terms energy: -78.843895 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -553.833274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833274 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.007 local terms energy: -165.735747 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.467 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -534.879208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.879208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879208 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -151.286 Base-Backbone interact. energy: -0.100 local terms energy: -158.937535 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -518.669658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669658 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.122 local terms energy: -146.920048 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -506.772131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.772131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.772131 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.840 local terms energy: -149.761774 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -514.626223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.626223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626223 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.003 local terms energy: -144.155863 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -493.744676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744676 (E_RNA) where: Base-Base interactions energy: -350.762 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.072 local terms energy: -143.720769 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -470.280145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.280145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280145 (E_RNA) where: Base-Base interactions energy: -351.206 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.113 local terms energy: -120.098264 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -18.696 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: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -471.814326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.814326 (E_RNA) where: Base-Base interactions energy: -340.432 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.033 local terms energy: -131.349183 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -39.528 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -141.679359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.679359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.679359 (E_RNA) where: Base-Base interactions energy: -55.955 where: short stacking energy: -44.614 Base-Backbone interact. energy: -0.306 local terms energy: -85.417798 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -15.756 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -126.497937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.497937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.497937 (E_RNA) where: Base-Base interactions energy: -32.240 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.201 local terms energy: -94.057287 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -556.522071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.522071 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.002 local terms energy: -170.885814 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.881 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -547.489713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489713 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.003 local terms energy: -166.671456 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -522.203068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.203068 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.006 local terms energy: -160.465855 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -523.532260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.532260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532260 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -153.193 Base-Backbone interact. energy: 1.222 local terms energy: -152.591385 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -501.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.841615 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.579 local terms energy: -143.534760 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -507.947003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.947003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.947003 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.122 local terms energy: -150.424778 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -474.726211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.726211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726211 (E_RNA) where: Base-Base interactions energy: -340.547 where: short stacking energy: -130.152 Base-Backbone interact. energy: -1.349 local terms energy: -133.477176 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -452.516994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.516994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.516994 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -128.109 Base-Backbone interact. energy: 0.456 local terms energy: -128.771793 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -122.898230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.898230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.898230 (E_RNA) where: Base-Base interactions energy: -34.472 where: short stacking energy: -30.158 Base-Backbone interact. energy: 0.322 local terms energy: -88.748956 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: 3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -130.333240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.333240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.333240 (E_RNA) where: Base-Base interactions energy: -50.885 where: short stacking energy: -27.613 Base-Backbone interact. energy: -0.531 local terms energy: -78.917234 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: 10.434 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -558.128409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128409 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.024 local terms energy: -162.470048 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -548.141639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141639 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -153.751 Base-Backbone interact. energy: 0.114 local terms energy: -167.730153 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -531.494337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.494337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.494337 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.061 local terms energy: -147.502590 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -501.154355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.154355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154355 (E_RNA) where: Base-Base interactions energy: -358.483 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.011 local terms energy: -143.915230 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -493.803938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.803938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803938 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.251 local terms energy: -147.922091 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -506.267914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.267914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.267914 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.294 local terms energy: -147.469194 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -463.967369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.967369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.967369 (E_RNA) where: Base-Base interactions energy: -325.314 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.292 local terms energy: -138.360911 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -480.567824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.567824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.567824 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -140.403 Base-Backbone interact. energy: 1.054 local terms energy: -137.322368 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.588 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -123.566666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.566666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.566666 (E_RNA) where: Base-Base interactions energy: -49.479 where: short stacking energy: -37.918 Base-Backbone interact. energy: -0.549 local terms energy: -73.538394 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: 8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -131.981583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.981583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.981583 (E_RNA) where: Base-Base interactions energy: -61.501 where: short stacking energy: -39.393 Base-Backbone interact. energy: -0.362 local terms energy: -70.119384 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -548.253597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.253597 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.001 local terms energy: -162.227645 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.321 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -557.540722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540722 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.002 local terms energy: -161.211085 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -518.066207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.066207 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.338 local terms energy: -154.210679 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -522.971069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.971069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.971069 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.089 local terms energy: -150.765092 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -43.599 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -501.971268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.971268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.971268 (E_RNA) where: Base-Base interactions energy: -350.171 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.049 local terms energy: -152.101891 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -520.603606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.603606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.603606 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.012 local terms energy: -141.564428 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -46.790 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -475.613318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.613318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.613318 (E_RNA) where: Base-Base interactions energy: -332.233 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.180 local terms energy: -144.298120 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -456.615623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.615623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.615623 (E_RNA) where: Base-Base interactions energy: -332.100 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.105 local terms energy: -124.410512 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -43.578 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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -125.428275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.428275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.428275 (E_RNA) where: Base-Base interactions energy: -48.526 where: short stacking energy: -35.460 Base-Backbone interact. energy: -0.520 local terms energy: -76.382692 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -120.061405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.061405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.061405 (E_RNA) where: Base-Base interactions energy: -28.425 where: short stacking energy: -21.211 Base-Backbone interact. energy: -1.215 local terms energy: -90.421479 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -561.239162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239162 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.184 local terms energy: -168.481221 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.777 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -536.125914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.125914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125914 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -146.830 Base-Backbone interact. energy: -0.043 local terms energy: -157.713925 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -538.628435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.628435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.628435 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.031 local terms energy: -156.192826 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -511.292433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.292433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.292433 (E_RNA) where: Base-Base interactions energy: -367.062 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.071 local terms energy: -144.158961 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -527.330327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.330327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330327 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.002 local terms energy: -153.267640 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -502.970875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.970875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970875 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.676 local terms energy: -151.593963 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -487.231553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.231553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.231553 (E_RNA) where: Base-Base interactions energy: -351.098 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.219 local terms energy: -135.914924 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -41.457 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: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -468.946872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946872 (E_RNA) where: Base-Base interactions energy: -327.448 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.008 local terms energy: -141.490166 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -144.599354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.599354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.599354 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -42.525 Base-Backbone interact. energy: -1.261 local terms energy: -97.830321 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -119.184815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.184815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.184815 (E_RNA) where: Base-Base interactions energy: -42.526 where: short stacking energy: -31.745 Base-Backbone interact. energy: -0.432 local terms energy: -76.226126 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: 6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -557.692211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.692211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.692211 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.002 local terms energy: -168.816612 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -550.430961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430961 (E_RNA) where: Base-Base interactions energy: -383.188 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.001 local terms energy: -167.241422 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.446 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -527.438139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438139 (E_RNA) where: Base-Base interactions energy: -369.979 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.015 local terms energy: -157.444294 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -528.544329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544329 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -152.314 Base-Backbone interact. energy: 0.282 local terms energy: -156.992215 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -524.546689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.546689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.546689 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.137 local terms energy: -152.416513 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -513.456134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456134 (E_RNA) where: Base-Base interactions energy: -362.784 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.058 local terms energy: -150.614481 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -472.746292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.746292 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.019 local terms energy: -137.319025 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -485.560919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.560919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.560919 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.007 local terms energy: -130.250699 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -129.591975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.591975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.591975 (E_RNA) where: Base-Base interactions energy: -47.584 where: short stacking energy: -40.189 Base-Backbone interact. energy: 0.315 local terms energy: -82.323345 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -128.350351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.350351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.350351 (E_RNA) where: Base-Base interactions energy: -49.926 where: short stacking energy: -32.727 Base-Backbone interact. energy: 0.228 local terms energy: -78.653045 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: 1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -556.801650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.801650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801650 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.001 local terms energy: -160.461926 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -556.935189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.935189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935189 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -162.060 Base-Backbone interact. energy: 0.523 local terms energy: -176.169207 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.674 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -540.029839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029839 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.002 local terms energy: -158.803870 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -528.183712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.183712 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.037 local terms energy: -153.572964 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -508.783129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.783129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.783129 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.019 local terms energy: -150.649982 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -523.030324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.030324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030324 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.009 local terms energy: -147.919395 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -495.901163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.901163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.901163 (E_RNA) where: Base-Base interactions energy: -352.714 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.152 local terms energy: -143.559679 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -485.027303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.027303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027303 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.414 local terms energy: -142.886113 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -129.837363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.837363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.837363 (E_RNA) where: Base-Base interactions energy: -47.448 where: short stacking energy: -26.250 Base-Backbone interact. energy: -1.861 local terms energy: -81.032034 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -117.379570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.379570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.379570 (E_RNA) where: Base-Base interactions energy: -46.328 where: short stacking energy: -34.137 Base-Backbone interact. energy: -0.422 local terms energy: -70.749768 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -559.790794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790794 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.002 local terms energy: -167.161860 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -549.009659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009659 (E_RNA) where: Base-Base interactions energy: -392.013 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.003 local terms energy: -157.219225 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -543.160257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.160257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.160257 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.002 local terms energy: -149.890319 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -515.016701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.016701 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.301 local terms energy: -149.364190 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -43.929 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -521.052607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.052607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.052607 (E_RNA) where: Base-Base interactions energy: -367.627 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.007 local terms energy: -153.418139 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -510.852285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852285 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.106 local terms energy: -145.584301 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -41.663 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -493.654886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.654886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.654886 (E_RNA) where: Base-Base interactions energy: -347.093 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.659 local terms energy: -145.902660 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -470.920653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.920653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920653 (E_RNA) where: Base-Base interactions energy: -343.147 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.204 local terms energy: -128.163243 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -139.954575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.954575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.954575 (E_RNA) where: Base-Base interactions energy: -51.937 where: short stacking energy: -44.488 Base-Backbone interact. energy: -0.366 local terms energy: -87.651283 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -7.489 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -129.810339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.810339 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -29.065 Base-Backbone interact. energy: 5.075 local terms energy: -94.301815 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: 1.193 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -556.667618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667618 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.257 local terms energy: -161.671334 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -551.982618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982618 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.090 local terms energy: -158.868893 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -538.878087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878087 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.009 local terms energy: -163.372317 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -530.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.631379 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.177 local terms energy: -148.392721 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.533 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: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -520.509750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.509750 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.291 local terms energy: -151.505553 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -523.727223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.727223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.727223 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.002 local terms energy: -144.861937 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -25.535 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -500.351942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.351942 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.007 local terms energy: -149.498567 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -482.446777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.446777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.446777 (E_RNA) where: Base-Base interactions energy: -355.652 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.014 local terms energy: -132.018078 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -134.011890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.011890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.011890 (E_RNA) where: Base-Base interactions energy: -54.215 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.482 local terms energy: -79.315243 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: 0.512 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -128.228257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.228257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.228257 (E_RNA) where: Base-Base interactions energy: -37.293 where: short stacking energy: -24.835 Base-Backbone interact. energy: -1.106 local terms energy: -89.829059 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: 5.029 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -555.758087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.758087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.758087 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.014 local terms energy: -164.009310 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -546.874611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874611 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.002 local terms energy: -156.367584 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -532.728756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.728756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728756 (E_RNA) where: Base-Base interactions energy: -375.190 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.003 local terms energy: -157.534965 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -532.253747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.253747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253747 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.449 local terms energy: -155.895388 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -507.094287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.094287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.094287 (E_RNA) where: Base-Base interactions energy: -357.999 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.041 local terms energy: -149.053984 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -486.991196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.991196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991196 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.004 local terms energy: -134.568213 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -493.306858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.306858 (E_RNA) where: Base-Base interactions energy: -361.661 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.035 local terms energy: -131.611231 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -490.403945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403945 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.010 local terms energy: -133.221762 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.559 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: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -129.065486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.065486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.065486 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -35.117 Base-Backbone interact. energy: 0.859 local terms energy: -84.980721 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -0.276 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -127.013762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.013762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.013762 (E_RNA) where: Base-Base interactions energy: -35.080 where: short stacking energy: -33.474 Base-Backbone interact. energy: 1.827 local terms energy: -94.500246 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -560.129700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129700 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.026 local terms energy: -157.749644 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -537.787938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.787938 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.001 local terms energy: -152.049241 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -45.196 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: 342 Temperature: 1.000000 Total energy: -547.214020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214020 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.239 local terms energy: -163.278156 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -534.667184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.667184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667184 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.005 local terms energy: -159.353087 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -514.988913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988913 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.004 local terms energy: -144.588909 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -518.450384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.450384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.450384 (E_RNA) where: Base-Base interactions energy: -361.457 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.045 local terms energy: -156.948679 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -478.344254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.344254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.344254 (E_RNA) where: Base-Base interactions energy: -337.306 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.001 local terms energy: -141.036922 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -491.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.799652 (E_RNA) where: Base-Base interactions energy: -355.995 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.319 local terms energy: -135.485841 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -42.048 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: 342 Temperature: 1.300000 Total energy: -148.832984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.832984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.832984 (E_RNA) where: Base-Base interactions energy: -64.764 where: short stacking energy: -42.487 Base-Backbone interact. energy: -0.411 local terms energy: -83.658480 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: 4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -116.172120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.172120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.172120 (E_RNA) where: Base-Base interactions energy: -47.756 where: short stacking energy: -36.217 Base-Backbone interact. energy: -0.458 local terms energy: -69.347177 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -3.057 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -552.040402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040402 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.001 local terms energy: -164.809110 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -546.705356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.705356 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.041 local terms energy: -162.717174 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.145 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: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -536.552721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.552721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.552721 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.003 local terms energy: -154.424553 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -535.330101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.330101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330101 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -149.390 Base-Backbone interact. energy: -0.001 local terms energy: -156.114664 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -480.685610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.685610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.685610 (E_RNA) where: Base-Base interactions energy: -353.696 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.109 local terms energy: -126.880572 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -39.354 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -498.243502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.243502 (E_RNA) where: Base-Base interactions energy: -353.792 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.001 local terms energy: -144.450869 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -45.697 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -490.403385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403385 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.044 local terms energy: -141.099381 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -41.588 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -476.640001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.640001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.640001 (E_RNA) where: Base-Base interactions energy: -348.859 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.038 local terms energy: -127.743048 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -166.122396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.122396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.122396 (E_RNA) where: Base-Base interactions energy: -78.153 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.331 local terms energy: -87.638096 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -116.106015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.106015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.106015 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -32.165 Base-Backbone interact. energy: -0.681 local terms energy: -79.305794 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: 6.993 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -558.329766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.329766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329766 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.788 local terms energy: -164.105440 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -546.238417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.238417 (E_RNA) where: Base-Base interactions energy: -389.324 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.000 local terms energy: -156.914323 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.998 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: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -531.116412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.116412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116412 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.001 local terms energy: -155.597791 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.540 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -540.792949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792949 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.004 local terms energy: -144.891026 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -514.890380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.890380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890380 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.171 local terms energy: -145.745838 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -493.043463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.043463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.043463 (E_RNA) where: Base-Base interactions energy: -346.512 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.870 local terms energy: -145.661911 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -43.224 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -485.576907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.576907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.576907 (E_RNA) where: Base-Base interactions energy: -344.479 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.178 local terms energy: -140.920225 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -40.209 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -483.501996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.501996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.501996 (E_RNA) where: Base-Base interactions energy: -346.310 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.000 local terms energy: -137.191763 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -40.741 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -162.492237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.492237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.492237 (E_RNA) where: Base-Base interactions energy: -80.649 where: short stacking energy: -43.764 Base-Backbone interact. energy: 0.891 local terms energy: -83.055822 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -120.490679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.490679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.490679 (E_RNA) where: Base-Base interactions energy: -38.088 where: short stacking energy: -35.198 Base-Backbone interact. energy: 3.130 local terms energy: -85.532362 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -561.319666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.319666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319666 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.002 local terms energy: -159.701186 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.171 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: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -554.283244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.283244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283244 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.060 local terms energy: -165.024311 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -539.072947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.072947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072947 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.197 local terms energy: -151.083711 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.339 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -530.409211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409211 (E_RNA) where: Base-Base interactions energy: -378.960 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.904 local terms energy: -150.544988 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -513.030725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.030725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.030725 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.100 local terms energy: -161.210065 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -501.783519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.783519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.783519 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.010 local terms energy: -130.982232 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -489.283994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.283994 (E_RNA) where: Base-Base interactions energy: -350.973 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.185 local terms energy: -139.097036 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -479.936996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.936996 (E_RNA) where: Base-Base interactions energy: -337.417 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.014 local terms energy: -142.505083 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -39.900 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: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -143.313414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.313414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.313414 (E_RNA) where: Base-Base interactions energy: -59.236 where: short stacking energy: -34.725 Base-Backbone interact. energy: 0.195 local terms energy: -84.275926 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: 3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -126.464171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.464171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.464171 (E_RNA) where: Base-Base interactions energy: -46.419 where: short stacking energy: -35.289 Base-Backbone interact. energy: 1.713 local terms energy: -81.758495 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.832 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -554.603236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603236 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.003 local terms energy: -159.531307 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -549.974244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.974244 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.469 local terms energy: -158.548298 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -28.126 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: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -528.726898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.726898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726898 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.642 local terms energy: -154.225269 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -504.427615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.427615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.427615 (E_RNA) where: Base-Base interactions energy: -355.026 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.010 local terms energy: -149.392313 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -43.339 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -504.381082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.381082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381082 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.000 local terms energy: -138.038756 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -512.609438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.609438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.609438 (E_RNA) where: Base-Base interactions energy: -369.312 where: short stacking energy: -151.707 Base-Backbone interact. energy: 1.090 local terms energy: -144.386783 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -25.529 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -511.040482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.040482 (E_RNA) where: Base-Base interactions energy: -370.385 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.002 local terms energy: -140.653952 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -494.057231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.057231 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -139.449 Base-Backbone interact. energy: 1.397 local terms energy: -139.075265 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.858 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -155.087930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.087930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.087930 (E_RNA) where: Base-Base interactions energy: -70.315 where: short stacking energy: -48.203 Base-Backbone interact. energy: -1.419 local terms energy: -83.353881 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: -1.212 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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -119.389637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.389637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.389637 (E_RNA) where: Base-Base interactions energy: -29.840 where: short stacking energy: -20.780 Base-Backbone interact. energy: -0.578 local terms energy: -88.971792 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: 11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -548.387000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387000 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.046 local terms energy: -157.372040 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -20.145 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -536.912779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.912779 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.007 local terms energy: -156.392738 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -537.768990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.768990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.768990 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.005 local terms energy: -152.893490 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -530.054923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.054923 (E_RNA) where: Base-Base interactions energy: -370.354 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.004 local terms energy: -159.697016 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -500.294960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.294960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294960 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.000 local terms energy: -139.127682 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -510.018500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018500 (E_RNA) where: Base-Base interactions energy: -361.879 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.241 local terms energy: -147.897730 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.621 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -500.653489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.653489 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.372 local terms energy: -149.092781 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.216 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -462.527545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.527545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.527545 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -132.973 Base-Backbone interact. energy: 0.275 local terms energy: -132.055640 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -150.659522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.659522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.659522 (E_RNA) where: Base-Base interactions energy: -69.793 where: short stacking energy: -38.587 Base-Backbone interact. energy: -1.133 local terms energy: -80.426804 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: 3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -114.988321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.988321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.988321 (E_RNA) where: Base-Base interactions energy: -42.602 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.545 local terms energy: -71.840768 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: 1.949 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -552.115428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115428 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.402902 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -558.932609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932609 (E_RNA) where: Base-Base interactions energy: -397.451 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.018 local terms energy: -161.463723 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -526.529016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.529016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.529016 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.049 local terms energy: -152.409225 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -535.716526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.716526 (E_RNA) where: Base-Base interactions energy: -385.548 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.022 local terms energy: -150.146861 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.689 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -501.632419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.632419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.632419 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.015 local terms energy: -150.281374 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -512.223686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.223686 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.020 local terms energy: -136.257015 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -476.626076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626076 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -128.949 Base-Backbone interact. energy: -0.301 local terms energy: -131.488512 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -39.021 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -417.755871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.755871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.755871 (E_RNA) where: Base-Base interactions energy: -309.601 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.391 local terms energy: -107.763479 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -142.521748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.521748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.521748 (E_RNA) where: Base-Base interactions energy: -53.020 where: short stacking energy: -43.021 Base-Backbone interact. energy: 0.915 local terms energy: -90.416508 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -118.108328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.108328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.108328 (E_RNA) where: Base-Base interactions energy: -41.704 where: short stacking energy: -20.820 Base-Backbone interact. energy: 1.236 local terms energy: -77.640903 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: 10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -558.500949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500949 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.244 local terms energy: -162.331403 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -540.680326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.680326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680326 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.002 local terms energy: -162.383695 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -523.522986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522986 (E_RNA) where: Base-Base interactions energy: -371.489 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.217 local terms energy: -151.817284 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -536.977671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.977671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.977671 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.065 local terms energy: -157.996552 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -519.385448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385448 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.116 local terms energy: -157.192452 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -42.653 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -512.543949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.543949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.543949 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.032 local terms energy: -153.246904 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -491.229736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.229736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.229736 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.004 local terms energy: -125.230607 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -434.316762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.316762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.316762 (E_RNA) where: Base-Base interactions energy: -302.081 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.057 local terms energy: -132.178848 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -138.189955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.189955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.189955 (E_RNA) where: Base-Base interactions energy: -54.741 where: short stacking energy: -31.412 Base-Backbone interact. energy: -0.544 local terms energy: -82.905101 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -125.242937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.242937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.242937 (E_RNA) where: Base-Base interactions energy: -30.257 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.133 local terms energy: -94.853485 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -547.382455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382455 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.001 local terms energy: -159.954760 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -551.760578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.760578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760578 (E_RNA) where: Base-Base interactions energy: -386.167 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.680 local terms energy: -164.914236 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -537.603909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.603909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603909 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.003 local terms energy: -149.143784 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -537.333880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333880 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.003 local terms energy: -152.640791 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -508.183694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183694 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.001 local terms energy: -142.237954 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -490.486004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.486004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.486004 (E_RNA) where: Base-Base interactions energy: -356.346 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.003 local terms energy: -134.137102 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -504.302348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.302348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302348 (E_RNA) where: Base-Base interactions energy: -363.089 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.296 local terms energy: -141.145590 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -459.267923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.267923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.267923 (E_RNA) where: Base-Base interactions energy: -330.784 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.014 local terms energy: -128.469288 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -38.188 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -124.095458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.095458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.095458 (E_RNA) where: Base-Base interactions energy: -36.081 where: short stacking energy: -27.347 Base-Backbone interact. energy: -0.228 local terms energy: -87.786198 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -125.583803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.583803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.583803 (E_RNA) where: Base-Base interactions energy: -48.261 where: short stacking energy: -33.036 Base-Backbone interact. energy: 4.087 local terms energy: -81.409100 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -546.860126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.860126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860126 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.101 local terms energy: -151.709151 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -548.972470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972470 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.006 local terms energy: -158.934914 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -539.185401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.185401 (E_RNA) where: Base-Base interactions energy: -379.539 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.004 local terms energy: -159.641582 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.876 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -531.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.373406 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.013 local terms energy: -155.050526 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -510.579344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.579344 (E_RNA) where: Base-Base interactions energy: -356.830 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.148 local terms energy: -153.694789 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -496.977806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.977806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.977806 (E_RNA) where: Base-Base interactions energy: -347.867 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.005 local terms energy: -149.105322 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -497.083097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.083097 (E_RNA) where: Base-Base interactions energy: -359.276 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.004 local terms energy: -137.945316 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -462.004882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.004882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.004882 (E_RNA) where: Base-Base interactions energy: -331.820 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.819 local terms energy: -129.426567 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -131.823192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.823192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.823192 (E_RNA) where: Base-Base interactions energy: -51.686 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.174 local terms energy: -79.962784 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -132.775987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.775987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.775987 (E_RNA) where: Base-Base interactions energy: -41.848 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.484 local terms energy: -90.444574 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -558.089147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089147 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.004 local terms energy: -170.301438 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.647 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: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -538.938293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938293 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.008 local terms energy: -154.231935 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -542.569328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.569328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569328 (E_RNA) where: Base-Base interactions energy: -384.490 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.004 local terms energy: -158.074457 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.719 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -518.552953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552953 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.117 local terms energy: -140.961148 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -519.145573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.145573 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.076 local terms energy: -145.164691 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -522.330885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.330885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.330885 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -147.737 Base-Backbone interact. energy: 0.041 local terms energy: -156.324938 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -491.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.431646 (E_RNA) where: Base-Base interactions energy: -347.673 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.171 local terms energy: -143.588354 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -43.257 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -490.997432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.997432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997432 (E_RNA) where: Base-Base interactions energy: -358.935 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.301 local terms energy: -132.133830 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -127.321969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.321969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.321969 (E_RNA) where: Base-Base interactions energy: -36.249 where: short stacking energy: -31.373 Base-Backbone interact. energy: -0.290 local terms energy: -90.783289 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -131.138035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.138035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.138035 (E_RNA) where: Base-Base interactions energy: -50.651 where: short stacking energy: -45.494 Base-Backbone interact. energy: -0.495 local terms energy: -79.992063 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -565.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830839 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.001 local terms energy: -168.952231 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -547.556067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556067 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.014 local terms energy: -167.189781 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -537.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744462 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.013 local terms energy: -149.053966 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -535.109716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.109716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.109716 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.009 local terms energy: -154.237550 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -513.247834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.247834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.247834 (E_RNA) where: Base-Base interactions energy: -368.997 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.008 local terms energy: -144.242021 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -515.893963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893963 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.008 local terms energy: -140.338001 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -494.370784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.370784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370784 (E_RNA) where: Base-Base interactions energy: -352.834 where: short stacking energy: -130.955 Base-Backbone interact. energy: -0.635 local terms energy: -140.902134 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -41.870 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -473.976119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.976119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.976119 (E_RNA) where: Base-Base interactions energy: -345.826 where: short stacking energy: -131.721 Base-Backbone interact. energy: 0.382 local terms energy: -128.531923 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -156.369741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.369741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.369741 (E_RNA) where: Base-Base interactions energy: -76.598 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.742 local terms energy: -79.029512 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: 3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -123.189904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.189904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.189904 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -37.055 Base-Backbone interact. energy: 1.000 local terms energy: -78.095116 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: 8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -558.954614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954614 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.508 local terms energy: -167.772819 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.308 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -548.224717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224717 (E_RNA) where: Base-Base interactions energy: -391.655 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.471 local terms energy: -156.099237 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -554.000299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.000299 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.005 local terms energy: -168.107332 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -530.673655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673655 (E_RNA) where: Base-Base interactions energy: -377.558 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.016 local terms energy: -153.100405 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -519.961530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.961530 (E_RNA) where: Base-Base interactions energy: -373.633 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.003 local terms energy: -146.378644 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -499.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805204 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.027 local terms energy: -135.690373 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -489.610622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.610622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610622 (E_RNA) where: Base-Base interactions energy: -343.792 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.016 local terms energy: -145.802763 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -452.894039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.894039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.894039 (E_RNA) where: Base-Base interactions energy: -323.302 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.473 local terms energy: -129.118286 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -146.118214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.118214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.118214 (E_RNA) where: Base-Base interactions energy: -60.995 where: short stacking energy: -45.784 Base-Backbone interact. energy: -0.819 local terms energy: -84.303478 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -5.649 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -134.037387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.037387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.037387 (E_RNA) where: Base-Base interactions energy: -38.004 where: short stacking energy: -33.101 Base-Backbone interact. energy: -0.987 local terms energy: -95.047316 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -557.999760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999760 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.003 local terms energy: -165.393619 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -550.424714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.424714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424714 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.009 local terms energy: -160.518373 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -541.746454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.746454 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.043 local terms energy: -157.349612 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -529.622139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.622139 (E_RNA) where: Base-Base interactions energy: -377.535 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.033 local terms energy: -152.054474 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -506.350109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.350109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.350109 (E_RNA) where: Base-Base interactions energy: -370.258 where: short stacking energy: -148.045 Base-Backbone interact. energy: 0.441 local terms energy: -136.533654 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -502.826706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.826706 (E_RNA) where: Base-Base interactions energy: -361.658 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.219 local terms energy: -140.950358 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -44.835 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -505.800816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.800816 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.004 local terms energy: -136.203008 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -496.827451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.827451 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -142.354 Base-Backbone interact. energy: 0.572 local terms energy: -132.328934 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -132.508013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.508013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.508013 (E_RNA) where: Base-Base interactions energy: -28.430 where: short stacking energy: -26.355 Base-Backbone interact. energy: -1.020 local terms energy: -103.193725 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -131.061208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.061208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.061208 (E_RNA) where: Base-Base interactions energy: -61.041 where: short stacking energy: -38.836 Base-Backbone interact. energy: -0.589 local terms energy: -69.430356 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -1.929 tors. eta vs tors. theta energy: -4.904 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: 356 Temperature: 0.900000 Total energy: -554.535792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535792 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.000 local terms energy: -167.284288 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -544.818512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.818512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818512 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.001 local terms energy: -162.056460 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.943 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: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -545.378006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378006 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.000 local terms energy: -157.672031 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -529.668604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668604 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.007 local terms energy: -154.065092 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -498.647191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.647191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.647191 (E_RNA) where: Base-Base interactions energy: -356.588 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.946 local terms energy: -141.112285 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -43.944 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -517.552238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552238 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.006 local terms energy: -144.399021 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -502.599398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.599398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.599398 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.002 local terms energy: -146.829389 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -477.719997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.719997 (E_RNA) where: Base-Base interactions energy: -348.755 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.004 local terms energy: -128.960534 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -40.704 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -139.925394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.925394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.925394 (E_RNA) where: Base-Base interactions energy: -51.240 where: short stacking energy: -31.565 Base-Backbone interact. energy: -1.180 local terms energy: -87.505510 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -4.620 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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -122.214138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.214138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.214138 (E_RNA) where: Base-Base interactions energy: -44.049 where: short stacking energy: -33.253 Base-Backbone interact. energy: 3.229 local terms energy: -81.393549 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: 3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -560.785356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785356 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.001 local terms energy: -164.046674 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.516 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -544.106502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.106502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.106502 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.004 local terms energy: -157.284593 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -543.492806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.492806 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.002 local terms energy: -152.544135 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -533.416214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.416214 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.670 local terms energy: -153.259021 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -520.778974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.778974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778974 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.115 local terms energy: -154.082402 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -517.787903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.787903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787903 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.001 local terms energy: -142.895862 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.211 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -489.425841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425841 (E_RNA) where: Base-Base interactions energy: -355.728 where: short stacking energy: -144.348 Base-Backbone interact. energy: -0.008 local terms energy: -133.689910 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -460.201503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.201503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.201503 (E_RNA) where: Base-Base interactions energy: -330.177 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.157 local terms energy: -129.867502 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -156.196624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.196624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.196624 (E_RNA) where: Base-Base interactions energy: -58.957 where: short stacking energy: -36.758 Base-Backbone interact. energy: -0.533 local terms energy: -96.707051 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -4.816 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -195.150674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.150674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.150674 (E_RNA) where: Base-Base interactions energy: -107.886 where: short stacking energy: -41.763 Base-Backbone interact. energy: -0.660 local terms energy: -86.604020 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -558.831458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831458 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.003 local terms energy: -172.365514 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.733 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -528.381661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.381661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.381661 (E_RNA) where: Base-Base interactions energy: -377.441 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.001 local terms energy: -150.938943 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -533.713605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.713605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.713605 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.178 local terms energy: -157.168850 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.629 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: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -531.782191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.782191 (E_RNA) where: Base-Base interactions energy: -378.376 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.008 local terms energy: -154.140488 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -517.558757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.558757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.558757 (E_RNA) where: Base-Base interactions energy: -371.830 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.806 local terms energy: -145.850562 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -500.139620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.139620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.139620 (E_RNA) where: Base-Base interactions energy: -358.861 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.095 local terms energy: -141.184075 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -40.523 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -492.267953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.267953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.267953 (E_RNA) where: Base-Base interactions energy: -354.712 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.476 local terms energy: -137.305190 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -493.895878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.895878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.895878 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.019 local terms energy: -139.705969 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -285.263694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.263694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.263694 (E_RNA) where: Base-Base interactions energy: -192.135 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.238 local terms energy: -92.890485 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -124.303568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.303568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.303568 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -29.333 Base-Backbone interact. energy: 0.860 local terms energy: -77.076951 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -553.906532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906532 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.001 local terms energy: -171.997779 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -548.937506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937506 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.001 local terms energy: -164.219340 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -531.791143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791143 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.001 local terms energy: -144.064173 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -519.824230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824230 (E_RNA) where: Base-Base interactions energy: -361.456 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.161 local terms energy: -158.207892 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -25.411 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -530.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082696 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.000 local terms energy: -151.946909 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -521.749137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749137 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.061 local terms energy: -150.430976 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -46.383 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -493.805661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.805661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805661 (E_RNA) where: Base-Base interactions energy: -348.540 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.253 local terms energy: -145.012520 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -476.677025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.677025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.677025 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.016 local terms energy: -125.783345 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -308.035946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.035946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.035946 (E_RNA) where: Base-Base interactions energy: -197.660 where: short stacking energy: -81.191 Base-Backbone interact. energy: -1.226 local terms energy: -109.149743 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -124.793455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.793455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.793455 (E_RNA) where: Base-Base interactions energy: -54.683 where: short stacking energy: -47.481 Base-Backbone interact. energy: -0.362 local terms energy: -69.747757 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -6.878 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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -555.431343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431343 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.630 local terms energy: -163.430898 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.270 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -551.858945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858945 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.002 local terms energy: -165.062592 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -542.754233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.754233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.754233 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.001 local terms energy: -149.853422 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -525.225920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.225920 (E_RNA) where: Base-Base interactions energy: -361.783 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.020 local terms energy: -163.423478 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -531.777268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.777268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777268 (E_RNA) where: Base-Base interactions energy: -386.089 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.003 local terms energy: -146.254933 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -514.858383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.858383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858383 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.001 local terms energy: -152.503684 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -486.196996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.196996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.196996 (E_RNA) where: Base-Base interactions energy: -342.999 where: short stacking energy: -140.286 Base-Backbone interact. energy: 0.097 local terms energy: -143.295671 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -481.471848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471848 (E_RNA) where: Base-Base interactions energy: -355.356 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.158 local terms energy: -125.957191 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -40.671 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -349.796556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.796556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.796556 (E_RNA) where: Base-Base interactions energy: -246.602 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.121 local terms energy: -103.073015 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -25.644 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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -138.710548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.710548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.710548 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -49.661 Base-Backbone interact. energy: 4.044 local terms energy: -92.369177 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -0.684 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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -552.473454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.473454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473454 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.919 local terms energy: -156.316293 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -552.535850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535850 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.000 local terms energy: -163.258510 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -543.142883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142883 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.054 local terms energy: -161.339219 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -27.386 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -526.249849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.249849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.249849 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.289 local terms energy: -158.210264 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -517.395932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.395932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.395932 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.037 local terms energy: -144.279066 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -516.076339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.076339 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.006 local terms energy: -146.124529 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -499.009460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.009460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.009460 (E_RNA) where: Base-Base interactions energy: -349.766 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.446 local terms energy: -148.798303 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -495.818727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.818727 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -138.544 Base-Backbone interact. energy: 0.042 local terms energy: -147.717562 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -331.969102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.969102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.969102 (E_RNA) where: Base-Base interactions energy: -226.842 where: short stacking energy: -85.737 Base-Backbone interact. energy: 0.011 local terms energy: -105.138349 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -127.484709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.484709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.484709 (E_RNA) where: Base-Base interactions energy: -45.116 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.309 local terms energy: -83.351773 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -15.684 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: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -561.452039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452039 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.020 local terms energy: -172.648789 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -552.958916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958916 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.011 local terms energy: -158.150424 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -552.355782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355782 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -159.293639 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -524.933432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933432 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.011 local terms energy: -145.441254 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -523.213104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.213104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213104 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.148 local terms energy: -154.230953 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -491.561606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.561606 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -126.698 Base-Backbone interact. energy: 0.955 local terms energy: -148.678089 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -507.328627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.328627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.328627 (E_RNA) where: Base-Base interactions energy: -357.538 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.117 local terms energy: -149.673988 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -496.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.704330 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.020 local terms energy: -134.624197 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -338.781089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.781089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.781089 (E_RNA) where: Base-Base interactions energy: -221.131 where: short stacking energy: -95.360 Base-Backbone interact. energy: 2.891 local terms energy: -120.541357 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -25.381 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -147.821417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.821417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.821417 (E_RNA) where: Base-Base interactions energy: -65.097 where: short stacking energy: -47.166 Base-Backbone interact. energy: -0.614 local terms energy: -83.855758 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -562.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965864 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.012 local terms energy: -165.602293 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -558.634529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.634529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634529 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.005 local terms energy: -164.195744 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.503 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -529.347463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.347463 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.006 local terms energy: -145.333673 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -523.644253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.644253 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.000 local terms energy: -155.022261 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -516.723904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.723904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.723904 (E_RNA) where: Base-Base interactions energy: -369.110 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.019 local terms energy: -147.841999 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -468.531864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.531864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.531864 (E_RNA) where: Base-Base interactions energy: -344.221 where: short stacking energy: -133.082 Base-Backbone interact. energy: 1.415 local terms energy: -126.691108 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -482.244235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.244235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.244235 (E_RNA) where: Base-Base interactions energy: -338.831 where: short stacking energy: -132.815 Base-Backbone interact. energy: 0.419 local terms energy: -143.832064 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -488.876073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.876073 (E_RNA) where: Base-Base interactions energy: -356.673 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.538 local terms energy: -131.665466 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -386.307913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.307913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.307913 (E_RNA) where: Base-Base interactions energy: -271.648 where: short stacking energy: -109.249 Base-Backbone interact. energy: -0.207 local terms energy: -114.453150 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -32.335 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -126.040199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.040199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.040199 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -36.328 Base-Backbone interact. energy: -1.633 local terms energy: -87.720976 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: 2.034 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -554.729359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729359 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.007 local terms energy: -163.983018 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -548.829291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.829291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829291 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.706315 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -538.109783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.109783 (E_RNA) where: Base-Base interactions energy: -387.304 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.001 local terms energy: -150.805699 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -518.701552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.701552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701552 (E_RNA) where: Base-Base interactions energy: -368.972 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.078 local terms energy: -149.651220 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -45.592 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -512.865452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865452 (E_RNA) where: Base-Base interactions energy: -370.199 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.771 local terms energy: -141.895597 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -43.067 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -465.547856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547856 (E_RNA) where: Base-Base interactions energy: -329.107 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.045 local terms energy: -137.436012 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -487.525206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.525206 (E_RNA) where: Base-Base interactions energy: -340.618 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.202 local terms energy: -146.704531 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.582 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: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -493.777127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.777127 (E_RNA) where: Base-Base interactions energy: -354.186 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.068 local terms energy: -139.522973 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -401.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.677456 (E_RNA) where: Base-Base interactions energy: -279.938 where: short stacking energy: -108.039 Base-Backbone interact. energy: -1.242 local terms energy: -120.498269 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -123.985770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.985770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.985770 (E_RNA) where: Base-Base interactions energy: -41.323 where: short stacking energy: -20.953 Base-Backbone interact. energy: 1.678 local terms energy: -84.341170 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: 6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -559.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540774 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.001 local terms energy: -165.293406 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.711 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -553.943899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943899 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.165 local terms energy: -156.736237 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -536.415604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.415604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415604 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.002 local terms energy: -158.162884 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -518.459045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.459045 (E_RNA) where: Base-Base interactions energy: -371.057 where: short stacking energy: -143.964 Base-Backbone interact. energy: -1.026 local terms energy: -146.376118 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -45.568 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -531.485836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.485836 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -147.453 Base-Backbone interact. energy: -1.308 local terms energy: -156.214088 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -45.277 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -500.890559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.890559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.890559 (E_RNA) where: Base-Base interactions energy: -352.703 where: short stacking energy: -142.917 Base-Backbone interact. energy: 2.198 local terms energy: -150.385154 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -45.364 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -478.968364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.968364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.968364 (E_RNA) where: Base-Base interactions energy: -340.879 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.152 local terms energy: -137.937757 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -474.449428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.449428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449428 (E_RNA) where: Base-Base interactions energy: -336.260 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.267 local terms energy: -137.922419 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -410.874149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.874149 (E_RNA) where: Base-Base interactions energy: -287.351 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.099 local terms energy: -123.424189 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -33.721 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: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -121.980711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.980711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.980711 (E_RNA) where: Base-Base interactions energy: -48.380 where: short stacking energy: -27.109 Base-Backbone interact. energy: 1.230 local terms energy: -74.830886 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: 7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -562.172953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172953 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.076343 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -552.028942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028942 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.275 local terms energy: -162.350661 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.958 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -535.962785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962785 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.008 local terms energy: -151.699969 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -533.798432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.798432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798432 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.047 local terms energy: -154.051585 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -524.237208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.237208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.237208 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.245 local terms energy: -154.263977 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -514.972789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.972789 (E_RNA) where: Base-Base interactions energy: -357.357 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.589 local terms energy: -157.054778 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -500.914686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.914686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.914686 (E_RNA) where: Base-Base interactions energy: -362.791 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.420 local terms energy: -137.704013 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -485.647585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.647585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647585 (E_RNA) where: Base-Base interactions energy: -339.998 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.178 local terms energy: -145.471299 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -43.225 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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -402.832291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.832291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.832291 (E_RNA) where: Base-Base interactions energy: -286.183 where: short stacking energy: -113.545 Base-Backbone interact. energy: 0.270 local terms energy: -116.919647 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -32.057 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -115.988231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.988231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.988231 (E_RNA) where: Base-Base interactions energy: -43.399 where: short stacking energy: -30.353 Base-Backbone interact. energy: -1.505 local terms energy: -74.094225 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -558.161845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.161845 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.000 local terms energy: -168.370795 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -557.336930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.336930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336930 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.395831 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -532.233251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.233251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.233251 (E_RNA) where: Base-Base interactions energy: -386.006 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.157 local terms energy: -146.070670 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -536.612310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.612310 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.003 local terms energy: -156.993399 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -523.022171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.022171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.022171 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.078 local terms energy: -146.490286 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -46.980 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -522.108759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108759 (E_RNA) where: Base-Base interactions energy: -378.976 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.149 local terms energy: -142.983771 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.264 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -490.064196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.064196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064196 (E_RNA) where: Base-Base interactions energy: -351.845 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.001 local terms energy: -138.218046 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -482.689593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.689593 (E_RNA) where: Base-Base interactions energy: -347.173 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.053 local terms energy: -136.001437 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.063 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: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -428.828153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.828153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.828153 (E_RNA) where: Base-Base interactions energy: -306.663 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.091 local terms energy: -122.073932 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -131.072754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.072754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.072754 (E_RNA) where: Base-Base interactions energy: -52.782 where: short stacking energy: -44.892 Base-Backbone interact. energy: -0.776 local terms energy: -77.513840 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -9.501 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -555.231696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.231696 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.003 local terms energy: -162.499998 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -554.258592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.258592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258592 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.157 local terms energy: -151.259260 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -518.576421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.576421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.576421 (E_RNA) where: Base-Base interactions energy: -364.752 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.013 local terms energy: -153.811854 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.252 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: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -525.860242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860242 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.028 local terms energy: -144.641217 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -503.920164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.920164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.920164 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.002 local terms energy: -145.284537 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -514.719159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.719159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719159 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.077 local terms energy: -147.691929 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -44.212 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -511.022841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.022841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.022841 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.003 local terms energy: -145.477778 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -480.230691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.230691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.230691 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -131.229 Base-Backbone interact. energy: -0.142 local terms energy: -141.853542 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.723 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -441.335604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.335604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.335604 (E_RNA) where: Base-Base interactions energy: -312.523 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.049 local terms energy: -128.763555 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -32.868 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -133.962979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.962979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.962979 (E_RNA) where: Base-Base interactions energy: -54.427 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.231 local terms energy: -79.305143 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: 7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -557.634370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.634370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.634370 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.052 local terms energy: -169.699766 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -551.192165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.192165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.192165 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.001 local terms energy: -161.647250 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -519.155829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.155829 (E_RNA) where: Base-Base interactions energy: -365.928 where: short stacking energy: -141.166 Base-Backbone interact. energy: 0.420 local terms energy: -154.089093 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -527.738600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.738600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738600 (E_RNA) where: Base-Base interactions energy: -370.090 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.011 local terms energy: -158.015862 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -508.525201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.525201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.525201 (E_RNA) where: Base-Base interactions energy: -359.016 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.003 local terms energy: -149.506701 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -514.119885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.119885 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.010 local terms energy: -146.583663 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -482.777063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.777063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.777063 (E_RNA) where: Base-Base interactions energy: -339.419 where: short stacking energy: -141.620 Base-Backbone interact. energy: 1.433 local terms energy: -144.791258 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -41.453 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -484.231961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.231961 (E_RNA) where: Base-Base interactions energy: -344.985 where: short stacking energy: -132.401 Base-Backbone interact. energy: -0.701 local terms energy: -138.961935 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -418.768765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.768765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.768765 (E_RNA) where: Base-Base interactions energy: -299.137 where: short stacking energy: -116.007 Base-Backbone interact. energy: 0.049 local terms energy: -119.680954 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -33.606 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -132.923092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.923092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.923092 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.352 local terms energy: -97.256475 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -559.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156242 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.001 local terms energy: -159.355635 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -562.227036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.227036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.227036 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.001 local terms energy: -159.025260 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.319 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -540.510589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.510589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510589 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.421142 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -521.744917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744917 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -149.451 Base-Backbone interact. energy: -1.257 local terms energy: -145.128452 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -515.432948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.432948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.432948 (E_RNA) where: Base-Base interactions energy: -361.454 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.006 local terms energy: -156.041541 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -497.915981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915981 (E_RNA) where: Base-Base interactions energy: -349.899 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.026 local terms energy: -147.990849 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -491.965240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.965240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.965240 (E_RNA) where: Base-Base interactions energy: -353.110 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.138 local terms energy: -138.717939 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -495.505132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.505132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505132 (E_RNA) where: Base-Base interactions energy: -347.859 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.075 local terms energy: -147.795548 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -418.437348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.437348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.437348 (E_RNA) where: Base-Base interactions energy: -290.233 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.743 local terms energy: -127.461533 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -126.490262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.490262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.490262 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -31.398 Base-Backbone interact. energy: 2.244 local terms energy: -85.801207 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -552.509381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509381 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.008 local terms energy: -166.812258 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -560.309998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309998 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.030 local terms energy: -161.131480 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -537.733189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.733189 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.112 local terms energy: -153.529524 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -549.465514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465514 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.002 local terms energy: -159.992053 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -24.500 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: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -518.474483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.474483 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.007 local terms energy: -151.499886 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -514.141289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.141289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141289 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.005 local terms energy: -142.371473 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -462.945769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.945769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.945769 (E_RNA) where: Base-Base interactions energy: -324.975 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.291 local terms energy: -138.544623 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -483.971893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.971893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.971893 (E_RNA) where: Base-Base interactions energy: -345.791 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.013 local terms energy: -138.168047 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -408.618167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.618167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.618167 (E_RNA) where: Base-Base interactions energy: -286.375 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.408 local terms energy: -121.834661 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -168.634457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.634457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.634457 (E_RNA) where: Base-Base interactions energy: -95.721 where: short stacking energy: -54.427 Base-Backbone interact. energy: -0.015 local terms energy: -72.898549 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -566.032110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032110 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -170.438114 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.229 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -541.852908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.852908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.852908 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.001 local terms energy: -158.918477 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -549.868641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868641 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.001 local terms energy: -156.455236 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -525.343370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.343370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.343370 (E_RNA) where: Base-Base interactions energy: -367.577 where: short stacking energy: -146.850 Base-Backbone interact. energy: 0.119 local terms energy: -157.885842 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -517.104009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.104009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104009 (E_RNA) where: Base-Base interactions energy: -357.770 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.003 local terms energy: -159.330999 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -514.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.324181 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.008 local terms energy: -142.750298 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -492.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148659 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.086 local terms energy: -139.547302 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -492.289160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289160 (E_RNA) where: Base-Base interactions energy: -345.209 where: short stacking energy: -134.026 Base-Backbone interact. energy: -0.631 local terms energy: -146.449320 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -44.873 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: 372 Temperature: 1.300000 Total energy: -426.437298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.437298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.437298 (E_RNA) where: Base-Base interactions energy: -292.916 where: short stacking energy: -111.008 Base-Backbone interact. energy: 0.453 local terms energy: -133.973810 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -35.489 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -172.619731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.619731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.619731 (E_RNA) where: Base-Base interactions energy: -72.315 where: short stacking energy: -44.854 Base-Backbone interact. energy: 0.294 local terms energy: -100.599031 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -561.368586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.368586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368586 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.026 local terms energy: -160.917120 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -550.660925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660925 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.000 local terms energy: -161.724102 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -529.222422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.222422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222422 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.002 local terms energy: -158.210590 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -519.549535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.549535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.549535 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.006 local terms energy: -143.276843 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -517.308858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308858 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -149.266 Base-Backbone interact. energy: 1.637 local terms energy: -142.935767 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -516.519314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.519314 (E_RNA) where: Base-Base interactions energy: -373.239 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.009 local terms energy: -143.271421 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -44.572 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -496.936927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.936927 (E_RNA) where: Base-Base interactions energy: -351.993 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.167 local terms energy: -145.003900 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -494.354874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.354874 (E_RNA) where: Base-Base interactions energy: -354.837 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.020 local terms energy: -139.498833 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -445.484581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.484581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484581 (E_RNA) where: Base-Base interactions energy: -315.481 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.802 local terms energy: -129.523170 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.949 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: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -123.754169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.754169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.754169 (E_RNA) where: Base-Base interactions energy: -49.335 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.132 local terms energy: -74.287866 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -558.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120032 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -164.418867 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -545.594854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594854 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.001 local terms energy: -156.684548 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -17.147 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: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -528.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.008080 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.316 local terms energy: -152.843510 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -525.550584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.550584 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.002 local terms energy: -144.583209 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -514.247894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247894 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.005 local terms energy: -142.110207 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -515.374297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.374297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374297 (E_RNA) where: Base-Base interactions energy: -372.580 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.005 local terms energy: -142.790050 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -494.660601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.660601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.660601 (E_RNA) where: Base-Base interactions energy: -352.737 where: short stacking energy: -134.629 Base-Backbone interact. energy: -0.011 local terms energy: -141.911991 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -44.839 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -473.962502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.962502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.962502 (E_RNA) where: Base-Base interactions energy: -338.001 where: short stacking energy: -139.014 Base-Backbone interact. energy: 3.284 local terms energy: -139.245166 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -442.649499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.649499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.649499 (E_RNA) where: Base-Base interactions energy: -315.025 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.229 local terms energy: -127.396161 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -125.362646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.362646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.362646 (E_RNA) where: Base-Base interactions energy: -34.307 where: short stacking energy: -23.688 Base-Backbone interact. energy: -1.159 local terms energy: -89.896964 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: 3.052 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -559.895662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895662 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.153880 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -558.571689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571689 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.000 local terms energy: -159.321840 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -544.490229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.490229 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.001 local terms energy: -153.727774 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.721 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: 375 Temperature: 1.050000 Total energy: -527.497698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.497698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.497698 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.003 local terms energy: -152.581173 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -531.143645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143645 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.403 local terms energy: -147.964535 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -529.904121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.904121 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.210 local terms energy: -153.799820 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -481.784636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.784636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784636 (E_RNA) where: Base-Base interactions energy: -343.419 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.082 local terms energy: -138.283622 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.671 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -490.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.081162 (E_RNA) where: Base-Base interactions energy: -353.593 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.226 local terms energy: -136.262201 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -411.973521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.973521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.973521 (E_RNA) where: Base-Base interactions energy: -299.050 where: short stacking energy: -118.162 Base-Backbone interact. energy: 1.970 local terms energy: -117.153709 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -29.731 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -116.745095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.745095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.745095 (E_RNA) where: Base-Base interactions energy: -39.268 where: short stacking energy: -34.885 Base-Backbone interact. energy: 0.506 local terms energy: -77.983470 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: 5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -552.811734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.811734 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.006 local terms energy: -157.885768 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -556.383471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383471 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.003 local terms energy: -170.486670 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -535.339610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339610 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.002 local terms energy: -150.860748 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -525.456692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.456692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456692 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.077 local terms energy: -148.896760 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -45.595 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -521.030425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.030425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.030425 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.009 local terms energy: -151.314173 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -488.867895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.867895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.867895 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.094 local terms energy: -128.560446 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -486.375741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.375741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375741 (E_RNA) where: Base-Base interactions energy: -348.380 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.001 local terms energy: -137.994733 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -478.025770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.025770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025770 (E_RNA) where: Base-Base interactions energy: -329.801 where: short stacking energy: -124.400 Base-Backbone interact. energy: 0.546 local terms energy: -148.770204 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -37.377 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -406.845897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.845897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.845897 (E_RNA) where: Base-Base interactions energy: -285.127 where: short stacking energy: -115.138 Base-Backbone interact. energy: 0.731 local terms energy: -122.449562 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -34.184 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: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -126.203681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.203681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.203681 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -37.743 Base-Backbone interact. energy: 7.274 local terms energy: -86.626582 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: 3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -559.180028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180028 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.001 local terms energy: -161.663104 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -541.311886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.311886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311886 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.032 local terms energy: -157.129120 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -551.298009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298009 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.015 local terms energy: -165.359463 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -529.886163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.886163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.886163 (E_RNA) where: Base-Base interactions energy: -383.184 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.002 local terms energy: -146.700414 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -511.303064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.303064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303064 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.091 local terms energy: -133.418104 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -484.546660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.546660 (E_RNA) where: Base-Base interactions energy: -348.478 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.004 local terms energy: -136.064468 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -499.591109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591109 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.558 local terms energy: -139.757559 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -485.967908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.967908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967908 (E_RNA) where: Base-Base interactions energy: -342.979 where: short stacking energy: -136.039 Base-Backbone interact. energy: -0.385 local terms energy: -142.604328 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -436.736378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.736378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.736378 (E_RNA) where: Base-Base interactions energy: -303.306 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.006 local terms energy: -133.424829 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -141.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.794883 (E_RNA) where: Base-Base interactions energy: -56.288 where: short stacking energy: -27.647 Base-Backbone interact. energy: -0.552 local terms energy: -84.955412 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -14.502 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -558.773704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.773704 (E_RNA) where: Base-Base interactions energy: -388.502 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.002 local terms energy: -170.269529 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -552.446311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.446311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446311 (E_RNA) where: Base-Base interactions energy: -391.466 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.013 local terms energy: -160.967204 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -521.303451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.303451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.303451 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.009 local terms energy: -144.630134 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -527.924268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.924268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.924268 (E_RNA) where: Base-Base interactions energy: -371.096 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.001 local terms energy: -156.828181 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.762 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -509.824748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.824748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.824748 (E_RNA) where: Base-Base interactions energy: -375.950 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.196 local terms energy: -133.679496 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -43.043 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -504.973241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.973241 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.153 local terms energy: -143.714996 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -21.389 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -504.102339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.102339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102339 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.520 local terms energy: -143.760346 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -451.237153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.237153 (E_RNA) where: Base-Base interactions energy: -317.810 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.038 local terms energy: -133.388474 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -471.371496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.371496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371496 (E_RNA) where: Base-Base interactions energy: -333.087 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.104 local terms energy: -138.181006 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -18.736 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -138.457617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.457617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.457617 (E_RNA) where: Base-Base interactions energy: -57.830 where: short stacking energy: -38.572 Base-Backbone interact. energy: 0.040 local terms energy: -80.877397 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -543.251891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.251891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251891 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.003 local terms energy: -149.630143 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -546.008436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008436 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.003 local terms energy: -157.499399 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -527.995819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.995819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995819 (E_RNA) where: Base-Base interactions energy: -381.501 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.001 local terms energy: -147.006792 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -507.255304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.255304 (E_RNA) where: Base-Base interactions energy: -365.259 where: short stacking energy: -146.311 Base-Backbone interact. energy: 2.530 local terms energy: -144.526496 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -520.966821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.966821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.966821 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.061 local terms energy: -151.354718 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -501.737035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.737035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.737035 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.145 local terms energy: -142.571093 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -504.005004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.005004 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.079 local terms energy: -133.069508 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -472.977861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.977861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.977861 (E_RNA) where: Base-Base interactions energy: -337.111 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.536 local terms energy: -135.331263 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -449.683540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.683540 (E_RNA) where: Base-Base interactions energy: -316.396 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.417 local terms energy: -132.870553 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -33.684 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -137.351468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.351468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.351468 (E_RNA) where: Base-Base interactions energy: -51.565 where: short stacking energy: -32.247 Base-Backbone interact. energy: -0.461 local terms energy: -85.325468 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -24.023 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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -550.395397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395397 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.002 local terms energy: -156.118564 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -546.808533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808533 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.016 local terms energy: -160.728237 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.358 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -529.038560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.038560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.038560 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.010 local terms energy: -155.582526 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -512.443790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.443790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.443790 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.040 local terms energy: -142.624456 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -524.234796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.234796 (E_RNA) where: Base-Base interactions energy: -365.093 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.140999 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -502.806958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.806958 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.065 local terms energy: -135.693281 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -498.679590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679590 (E_RNA) where: Base-Base interactions energy: -358.513 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.590 local terms energy: -139.576454 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -43.908 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -476.400191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.400191 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.094 local terms energy: -139.059501 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -493.450798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.450798 (E_RNA) where: Base-Base interactions energy: -353.708 where: short stacking energy: -140.924 Base-Backbone interact. energy: -0.131 local terms energy: -139.612161 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -118.547895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.547895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.547895 (E_RNA) where: Base-Base interactions energy: -39.178 where: short stacking energy: -36.196 Base-Backbone interact. energy: -1.662 local terms energy: -77.707647 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -561.706420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706420 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -162.931731 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.887 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: 381 Temperature: 0.950000 Total energy: -518.870728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.870728 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.140 local terms energy: -156.287255 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -45.445 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -542.027982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027982 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.250 local terms energy: -152.053886 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -51.723 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -529.557645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.557645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.557645 (E_RNA) where: Base-Base interactions energy: -372.803 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.004 local terms energy: -156.750776 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -516.143631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.143631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.143631 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.120 local terms energy: -144.246087 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -498.686735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686735 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.051 local terms energy: -139.301760 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -492.921624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.921624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921624 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.351 local terms energy: -130.451768 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -42.694 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -473.922346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.922346 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.295 local terms energy: -139.706710 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -41.939 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: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -481.726641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726641 (E_RNA) where: Base-Base interactions energy: -347.822 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.257 local terms energy: -133.647108 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -44.334 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -137.299722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.299722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.299722 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.756 local terms energy: -81.757783 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -556.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.865879 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.003 local terms energy: -156.842331 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -51.317 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -539.965863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.965863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965863 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.290 local terms energy: -155.299867 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.260 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: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -538.406884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406884 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.295 local terms energy: -158.496713 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -516.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.061460 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.466 local terms energy: -150.854321 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -512.791424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.791424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.791424 (E_RNA) where: Base-Base interactions energy: -359.279 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.737 local terms energy: -152.775509 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -47.678 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -500.387904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.387904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387904 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.055 local terms energy: -148.607772 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -481.808471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.808471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.808471 (E_RNA) where: Base-Base interactions energy: -342.397 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.360 local terms energy: -139.050981 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -491.137348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.137348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.137348 (E_RNA) where: Base-Base interactions energy: -349.401 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.004 local terms energy: -141.732230 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -495.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.556381 (E_RNA) where: Base-Base interactions energy: -363.262 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.598 local terms energy: -131.803813 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -131.278744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.278744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.278744 (E_RNA) where: Base-Base interactions energy: -47.257 where: short stacking energy: -38.540 Base-Backbone interact. energy: -0.245 local terms energy: -84.378178 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -551.774762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774762 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.588 local terms energy: -155.096580 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -558.756931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756931 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.002 local terms energy: -163.650949 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -542.016281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.016281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.016281 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.011 local terms energy: -154.149096 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -509.505079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505079 (E_RNA) where: Base-Base interactions energy: -361.353 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.480 local terms energy: -147.671911 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -508.686082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.686082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686082 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.787 local terms energy: -152.072707 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -493.390026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.390026 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.214 local terms energy: -139.141249 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -42.437 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -478.258211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.258211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.258211 (E_RNA) where: Base-Base interactions energy: -347.150 where: short stacking energy: -140.884 Base-Backbone interact. energy: 2.554 local terms energy: -133.662487 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.601 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -484.281911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.281911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281911 (E_RNA) where: Base-Base interactions energy: -345.118 where: short stacking energy: -143.270 Base-Backbone interact. energy: -0.284 local terms energy: -138.880471 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -460.179722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.179722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.179722 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.189 local terms energy: -128.755864 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -127.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.422626 (E_RNA) where: Base-Base interactions energy: -45.913 where: short stacking energy: -36.586 Base-Backbone interact. energy: 0.517 local terms energy: -82.026565 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -2.359 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -558.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235274 (E_RNA) where: Base-Base interactions energy: -396.222 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.000 local terms energy: -162.012641 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.465 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -546.124700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124700 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.009 local terms energy: -156.473255 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -541.067505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.067505 (E_RNA) where: Base-Base interactions energy: -387.697 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.506 local terms energy: -153.474825 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -529.934094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.934094 (E_RNA) where: Base-Base interactions energy: -373.517 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.001 local terms energy: -156.416496 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -508.846336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.846336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.846336 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.001 local terms energy: -142.425925 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -505.661038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.661038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661038 (E_RNA) where: Base-Base interactions energy: -356.948 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.307 local terms energy: -149.868986 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -471.148761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.148761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.148761 (E_RNA) where: Base-Base interactions energy: -330.727 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.016 local terms energy: -140.474836 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -472.319377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.319377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.319377 (E_RNA) where: Base-Base interactions energy: -340.591 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.185 local terms energy: -132.482674 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -438.111144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.111144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.111144 (E_RNA) where: Base-Base interactions energy: -322.999 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.278 local terms energy: -114.833535 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -151.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.164149 (E_RNA) where: Base-Base interactions energy: -67.291 where: short stacking energy: -32.106 Base-Backbone interact. energy: -1.760 local terms energy: -82.112668 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: 7.694 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -565.022193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022193 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.938064 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -542.380515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.380515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380515 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.064 local terms energy: -156.016213 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -529.460881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460881 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.001 local terms energy: -143.907380 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -516.790831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.790831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790831 (E_RNA) where: Base-Base interactions energy: -365.616 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.296 local terms energy: -152.149261 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -519.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.554342 (E_RNA) where: Base-Base interactions energy: -377.065 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.002 local terms energy: -142.487410 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -494.254303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.254303 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.078 local terms energy: -141.769045 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -491.498030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.498030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.498030 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.091 local terms energy: -139.721522 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -42.000 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -486.454772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.454772 (E_RNA) where: Base-Base interactions energy: -356.533 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.066 local terms energy: -129.855580 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -458.240723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.240723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.240723 (E_RNA) where: Base-Base interactions energy: -332.404 where: short stacking energy: -120.394 Base-Backbone interact. energy: -0.610 local terms energy: -125.226952 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -128.824462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.824462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.824462 (E_RNA) where: Base-Base interactions energy: -41.998 where: short stacking energy: -26.805 Base-Backbone interact. energy: 0.003 local terms energy: -86.829588 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: 4.643 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -559.301190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301190 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.878 local terms energy: -169.533323 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -542.551111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.551111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.551111 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -153.644891 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -527.682274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.682274 (E_RNA) where: Base-Base interactions energy: -377.591 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.169 local terms energy: -149.922234 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -530.133706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.133706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.133706 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.030 local terms energy: -148.052889 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -521.625132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.625132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625132 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.001 local terms energy: -152.773095 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -476.570615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570615 (E_RNA) where: Base-Base interactions energy: -336.035 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.282 local terms energy: -140.254245 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.917 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -513.975029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.975029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.975029 (E_RNA) where: Base-Base interactions energy: -361.188 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.139 local terms energy: -152.647662 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -43.050 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -479.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.361995 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -132.897 Base-Backbone interact. energy: -0.002 local terms energy: -139.999527 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -471.984992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.984992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.984992 (E_RNA) where: Base-Base interactions energy: -339.903 where: short stacking energy: -138.142 Base-Backbone interact. energy: 0.740 local terms energy: -132.821984 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -114.712357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.712357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.712357 (E_RNA) where: Base-Base interactions energy: -36.139 where: short stacking energy: -33.121 Base-Backbone interact. energy: 1.838 local terms energy: -80.411026 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: 5.920 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -557.202614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202614 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.239 local terms energy: -163.747099 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -545.149060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149060 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.001 local terms energy: -166.003135 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -543.940855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940855 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.001 local terms energy: -166.242898 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -528.030211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030211 (E_RNA) where: Base-Base interactions energy: -384.404 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.187 local terms energy: -148.234404 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -526.797955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797955 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.043 local terms energy: -149.357562 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.545 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -506.033158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.033158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.033158 (E_RNA) where: Base-Base interactions energy: -365.354 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.014 local terms energy: -140.844968 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -470.917559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.917559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.917559 (E_RNA) where: Base-Base interactions energy: -334.085 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.055 local terms energy: -137.613024 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -485.732340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.732340 (E_RNA) where: Base-Base interactions energy: -350.616 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.009 local terms energy: -135.107682 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -44.550 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -459.872465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.872465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.872465 (E_RNA) where: Base-Base interactions energy: -332.387 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.088 local terms energy: -127.397697 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -42.059 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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -135.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.300358 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.802 local terms energy: -90.309723 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -556.584444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584444 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.007 local terms energy: -159.906202 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -561.504718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504718 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.575 local terms energy: -168.422481 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.342 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -533.949057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949057 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.067 local terms energy: -155.897289 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -540.516321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516321 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.575 local terms energy: -152.112014 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.801 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: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -520.597961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597961 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.125 local terms energy: -144.151407 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -522.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.688363 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.005 local terms energy: -145.941321 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -504.607196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.607196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607196 (E_RNA) where: Base-Base interactions energy: -362.180 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.036 local terms energy: -142.391735 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -462.813324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.813324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813324 (E_RNA) where: Base-Base interactions energy: -331.486 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.159 local terms energy: -132.599665 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -451.666032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.666032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.666032 (E_RNA) where: Base-Base interactions energy: -316.642 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.056 local terms energy: -134.968082 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -134.175692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.175692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.175692 (E_RNA) where: Base-Base interactions energy: -51.848 where: short stacking energy: -29.186 Base-Backbone interact. energy: -0.834 local terms energy: -85.512826 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -553.111943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111943 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.177 local terms energy: -157.802216 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.075 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -552.505078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505078 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.607 local terms energy: -156.845548 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -537.494421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494421 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.004 local terms energy: -147.116085 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -544.731805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731805 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.009 local terms energy: -161.328887 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -521.685223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685223 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.051 local terms energy: -145.812018 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -496.497599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.497599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497599 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.100 local terms energy: -140.227009 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -494.411984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.411984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.411984 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -140.040 Base-Backbone interact. energy: 1.849 local terms energy: -135.126036 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -479.479826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.479826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.479826 (E_RNA) where: Base-Base interactions energy: -337.092 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.020 local terms energy: -142.368183 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -441.276276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.276276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.276276 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -116.290 Base-Backbone interact. energy: -0.186 local terms energy: -133.234903 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.621 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: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -123.058335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.058335 (E_RNA) where: Base-Base interactions energy: -52.760 where: short stacking energy: -39.343 Base-Backbone interact. energy: -0.908 local terms energy: -69.494812 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: 3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -560.026767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026767 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.001 local terms energy: -169.999900 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -550.989684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.989684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989684 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.257587 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -537.855557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.855557 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.051 local terms energy: -162.087559 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.769 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -533.648495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648495 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.005 local terms energy: -152.737469 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -526.479773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.479773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479773 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.239 local terms energy: -152.690854 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -491.926357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.926357 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.450 local terms energy: -141.929930 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -41.497 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -496.720741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.720741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.720741 (E_RNA) where: Base-Base interactions energy: -358.246 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.467 local terms energy: -138.007703 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -465.855096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.855096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855096 (E_RNA) where: Base-Base interactions energy: -329.207 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.099 local terms energy: -137.813749 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -482.552388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.552388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.552388 (E_RNA) where: Base-Base interactions energy: -342.164 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.002 local terms energy: -141.096347 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -125.056762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.056762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.056762 (E_RNA) where: Base-Base interactions energy: -42.188 where: short stacking energy: -30.392 Base-Backbone interact. energy: 0.874 local terms energy: -83.742486 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -1.659 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -540.578965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.578965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578965 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.312 local terms energy: -155.149168 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -549.452171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.452171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452171 (E_RNA) where: Base-Base interactions energy: -391.371 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.005 local terms energy: -158.378692 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -533.856517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.856517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.856517 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -160.099 Base-Backbone interact. energy: 0.267 local terms energy: -143.753916 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -530.054412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.054412 (E_RNA) where: Base-Base interactions energy: -368.053 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.240 local terms energy: -161.761288 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -526.793306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.793306 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.041 local terms energy: -153.017823 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -512.611962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.611962 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.700 local terms energy: -148.210495 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -511.841941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.841941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.841941 (E_RNA) where: Base-Base interactions energy: -366.795 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.634 local terms energy: -145.512980 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -481.135107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.135107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.135107 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.594 local terms energy: -130.769663 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -457.349353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.349353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349353 (E_RNA) where: Base-Base interactions energy: -323.296 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.006 local terms energy: -134.047197 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -153.527764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.527764 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -55.089 Base-Backbone interact. energy: -0.308 local terms energy: -88.007544 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -553.469155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469155 (E_RNA) where: Base-Base interactions energy: -387.758 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.007 local terms energy: -165.886712 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -544.845150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845150 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.006 local terms energy: -157.990541 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.145 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: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -542.441310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.441310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441310 (E_RNA) where: Base-Base interactions energy: -387.253 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.123 local terms energy: -155.065423 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -522.709837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.709837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709837 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.064 local terms energy: -151.248947 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -520.166752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166752 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.126 local terms energy: -148.679931 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -493.081652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.081652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.081652 (E_RNA) where: Base-Base interactions energy: -354.362 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.022 local terms energy: -138.756851 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -475.216466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.216466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216466 (E_RNA) where: Base-Base interactions energy: -327.955 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.031 local terms energy: -147.230198 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -500.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.684044 (E_RNA) where: Base-Base interactions energy: -360.058 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.011 local terms energy: -141.158320 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -453.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.153813 (E_RNA) where: Base-Base interactions energy: -318.243 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.059 local terms energy: -134.850987 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -127.750043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.750043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.750043 (E_RNA) where: Base-Base interactions energy: -47.290 where: short stacking energy: -40.689 Base-Backbone interact. energy: 2.011 local terms energy: -82.471848 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.731 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -558.364284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.364284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364284 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.001 local terms energy: -154.675000 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -547.940381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.940381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.940381 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.020 local terms energy: -158.485406 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -534.976203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.976203 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.009 local terms energy: -157.489783 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -523.155500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.155500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.155500 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.128 local terms energy: -142.136074 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -528.604768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.604768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.604768 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.004 local terms energy: -152.060301 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -16.709 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -502.065601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.065601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.065601 (E_RNA) where: Base-Base interactions energy: -359.880 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.107 local terms energy: -142.078216 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -43.440 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -472.077274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.077274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.077274 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -130.903 Base-Backbone interact. energy: 0.353 local terms energy: -143.476239 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.256 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -473.714849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.714849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.714849 (E_RNA) where: Base-Base interactions energy: -335.357 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.006 local terms energy: -138.352087 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -43.050 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -464.559330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559330 (E_RNA) where: Base-Base interactions energy: -330.152 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.022 local terms energy: -134.384714 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -132.887129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.887129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.887129 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -36.683 Base-Backbone interact. energy: 0.875 local terms energy: -85.705261 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -551.580891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.580891 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.048 local terms energy: -163.472914 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.649 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: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -537.892595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.892595 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.114 local terms energy: -154.911802 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -539.125259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.125259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125259 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.000 local terms energy: -151.785689 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.915 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -538.681526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.681526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681526 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.769084 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -526.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912481 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.005 local terms energy: -141.591502 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -486.160442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.160442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.160442 (E_RNA) where: Base-Base interactions energy: -355.016 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.145 local terms energy: -130.999337 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -497.453017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.453017 (E_RNA) where: Base-Base interactions energy: -371.045 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.003 local terms energy: -126.405547 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -463.830897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.830897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.830897 (E_RNA) where: Base-Base interactions energy: -334.734 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.134 local terms energy: -128.962652 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -460.717430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.717430 (E_RNA) where: Base-Base interactions energy: -334.662 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.602 local terms energy: -125.453263 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -40.306 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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -129.222529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.222529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.222529 (E_RNA) where: Base-Base interactions energy: -50.641 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.592 local terms energy: -77.989513 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -555.043943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043943 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.001 local terms energy: -161.744448 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -546.736556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.736556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.736556 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.007 local terms energy: -154.815725 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -534.231196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.231196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.231196 (E_RNA) where: Base-Base interactions energy: -381.504 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.017 local terms energy: -152.709586 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -532.659579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.659579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.659579 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.001 local terms energy: -158.476877 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -500.995941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.995941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.995941 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.073 local terms energy: -140.998088 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -503.935534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.935534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.935534 (E_RNA) where: Base-Base interactions energy: -354.856 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.002 local terms energy: -149.078401 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.797 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -484.644821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.644821 (E_RNA) where: Base-Base interactions energy: -347.933 where: short stacking energy: -131.788 Base-Backbone interact. energy: -1.012 local terms energy: -135.973331 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -484.553431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.553431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.553431 (E_RNA) where: Base-Base interactions energy: -341.758 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.018 local terms energy: -143.597893 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -480.959102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.959102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.959102 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.167 local terms energy: -133.669807 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -121.226130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.226130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.226130 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -26.877 Base-Backbone interact. energy: -0.845 local terms energy: -85.859258 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: 7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -557.522937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522937 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.000 local terms energy: -162.962219 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -548.784547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.784547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784547 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.186 local terms energy: -160.721995 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -536.042276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.042276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042276 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.012 local terms energy: -157.166873 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -530.731730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.731730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731730 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.008 local terms energy: -148.020554 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -526.339167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339167 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.011 local terms energy: -155.326656 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -494.219615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219615 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.016 local terms energy: -135.583149 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -482.431735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.431735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431735 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -124.679 Base-Backbone interact. energy: -0.919 local terms energy: -145.917597 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -480.657103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657103 (E_RNA) where: Base-Base interactions energy: -337.325 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.852 local terms energy: -142.479899 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -492.324618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.324618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.324618 (E_RNA) where: Base-Base interactions energy: -349.932 where: short stacking energy: -140.445 Base-Backbone interact. energy: -1.193 local terms energy: -141.199480 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -139.810703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.810703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.810703 (E_RNA) where: Base-Base interactions energy: -54.444 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.826 local terms energy: -85.219174 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -555.992755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992755 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.029 local terms energy: -158.083681 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.389 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -546.616025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616025 (E_RNA) where: Base-Base interactions energy: -382.734 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.010 local terms energy: -163.871612 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -544.889427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889427 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.290 local terms energy: -162.948958 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -538.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348710 (E_RNA) where: Base-Base interactions energy: -385.023 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.016 local terms energy: -153.309789 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -517.801965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.801965 (E_RNA) where: Base-Base interactions energy: -365.331 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.302 local terms energy: -152.169327 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -44.493 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: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -498.525296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.525296 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.205 local terms energy: -134.101095 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -490.463105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463105 (E_RNA) where: Base-Base interactions energy: -351.879 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.752 local terms energy: -137.832757 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -487.269519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.269519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.269519 (E_RNA) where: Base-Base interactions energy: -349.761 where: short stacking energy: -131.507 Base-Backbone interact. energy: -0.413 local terms energy: -137.095923 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -43.625 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -487.347217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.347217 (E_RNA) where: Base-Base interactions energy: -348.196 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.054 local terms energy: -140.462499 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -128.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.253958 (E_RNA) where: Base-Base interactions energy: -48.826 where: short stacking energy: -32.920 Base-Backbone interact. energy: -1.840 local terms energy: -77.587864 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: 10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -558.299465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299465 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.307 local terms energy: -163.470150 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -540.078377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.078377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078377 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.011 local terms energy: -161.897271 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -540.855800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855800 (E_RNA) where: Base-Base interactions energy: -373.613 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.001 local terms energy: -167.242237 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -536.565718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.565718 (E_RNA) where: Base-Base interactions energy: -379.969 where: short stacking energy: -147.631 Base-Backbone interact. energy: 0.038 local terms energy: -156.635203 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -514.640999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.640999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640999 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.010 local terms energy: -141.184789 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -511.083860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083860 (E_RNA) where: Base-Base interactions energy: -374.476 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.057 local terms energy: -136.550690 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -496.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.626699 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.031 local terms energy: -143.287085 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -489.138315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138315 (E_RNA) where: Base-Base interactions energy: -347.857 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.478 local terms energy: -140.803334 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -468.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797635 (E_RNA) where: Base-Base interactions energy: -342.401 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.178 local terms energy: -126.219073 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -141.082918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.082918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.082918 (E_RNA) where: Base-Base interactions energy: -56.754 where: short stacking energy: -33.637 Base-Backbone interact. energy: 0.403 local terms energy: -84.731197 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: 9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -561.029447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.029447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029447 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.003 local terms energy: -165.729949 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -53.347 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -550.566721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566721 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.002 local terms energy: -162.315767 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -539.577555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.577555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577555 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.006 local terms energy: -151.110486 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -539.411873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.411873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411873 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.001 local terms energy: -160.071936 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.811 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -494.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737615 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.045 local terms energy: -142.784242 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -43.594 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: 399 Temperature: 1.150000 Total energy: -488.370437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370437 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.613 local terms energy: -135.424278 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -499.046283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.046283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.046283 (E_RNA) where: Base-Base interactions energy: -359.011 where: short stacking energy: -141.272 Base-Backbone interact. energy: 0.087 local terms energy: -140.122747 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -478.661935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.661935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.661935 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.002 local terms energy: -132.781569 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -44.043 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: 399 Temperature: 1.300000 Total energy: -461.284788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.284788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.284788 (E_RNA) where: Base-Base interactions energy: -338.438 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.140 local terms energy: -122.707634 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -130.029936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029936 (E_RNA) where: Base-Base interactions energy: -38.017 where: short stacking energy: -27.025 Base-Backbone interact. energy: -2.442 local terms energy: -89.570827 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: 1.463 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -549.499787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.499787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499787 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.212 local terms energy: -157.810804 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.315 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -547.373374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373374 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -152.613 Base-Backbone interact. energy: 0.669 local terms energy: -164.587777 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -545.836577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.836577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836577 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.003 local terms energy: -160.115712 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -551.468941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468941 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.722 local terms energy: -162.748142 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -505.364718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.364718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.364718 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.200 local terms energy: -133.975269 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -497.257009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.257009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.257009 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -138.015 Base-Backbone interact. energy: 0.596 local terms energy: -143.022386 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -497.696334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.696334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696334 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.043 local terms energy: -130.820060 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -473.630553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.630553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.630553 (E_RNA) where: Base-Base interactions energy: -350.519 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.004 local terms energy: -123.332368 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -443.682250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.682250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.682250 (E_RNA) where: Base-Base interactions energy: -316.090 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.461 local terms energy: -127.132032 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -133.202657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.202657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.202657 (E_RNA) where: Base-Base interactions energy: -48.493 where: short stacking energy: -48.493 Base-Backbone interact. energy: -0.118 local terms energy: -84.591652 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -560.539002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.539002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539002 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.028 local terms energy: -171.492669 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -561.938676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938676 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.009 local terms energy: -169.254966 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -530.536707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.536707 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -149.549 Base-Backbone interact. energy: 1.473 local terms energy: -148.893884 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -524.365876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365876 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.008 local terms energy: -159.882554 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -518.673556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673556 (E_RNA) where: Base-Base interactions energy: -363.017 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.013 local terms energy: -155.643213 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -501.329446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.329446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.329446 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.041 local terms energy: -135.805747 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -487.812904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.812904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.812904 (E_RNA) where: Base-Base interactions energy: -352.911 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.270 local terms energy: -134.632482 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -471.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.397734 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -134.083 Base-Backbone interact. energy: -0.855 local terms energy: -136.424626 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -427.087041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.087041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.087041 (E_RNA) where: Base-Base interactions energy: -312.668 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.182 local terms energy: -114.442029 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -130.996457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.996457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.996457 (E_RNA) where: Base-Base interactions energy: -44.723 where: short stacking energy: -40.609 Base-Backbone interact. energy: 0.272 local terms energy: -86.545640 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -17.280 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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -555.659782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.659782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659782 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.005 local terms energy: -166.364539 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.027 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -544.720843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720843 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.038 local terms energy: -158.305209 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.110 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: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -546.202445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.202445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202445 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -150.359 Base-Backbone interact. energy: 1.089 local terms energy: -163.718578 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -514.574486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.574486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.574486 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -149.668 Base-Backbone interact. energy: 0.690 local terms energy: -143.776531 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -515.002617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.002617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.002617 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.004 local terms energy: -131.849423 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -492.929294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.929294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929294 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.004 local terms energy: -133.589566 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.717 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -479.586457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.586457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586457 (E_RNA) where: Base-Base interactions energy: -339.151 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.047 local terms energy: -140.389338 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -481.611897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.611897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611897 (E_RNA) where: Base-Base interactions energy: -338.184 where: short stacking energy: -131.194 Base-Backbone interact. energy: 2.041 local terms energy: -145.468843 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -443.938800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.938800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.938800 (E_RNA) where: Base-Base interactions energy: -306.958 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.009 local terms energy: -136.971019 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -134.752224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.752224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.752224 (E_RNA) where: Base-Base interactions energy: -57.568 where: short stacking energy: -42.685 Base-Backbone interact. energy: 1.607 local terms energy: -78.790913 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -16.796 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -557.714114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714114 (E_RNA) where: Base-Base interactions energy: -396.151 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.010 local terms energy: -162.045339 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -540.409942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.409942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409942 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.021 local terms energy: -159.079105 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -527.789382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.789382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789382 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.003 local terms energy: -154.328408 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -520.784524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.784524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784524 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.003 local terms energy: -146.572737 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.826 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -516.977566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.977566 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.174 local terms energy: -144.039583 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -504.111311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111311 (E_RNA) where: Base-Base interactions energy: -353.750 where: short stacking energy: -144.964 Base-Backbone interact. energy: -0.237 local terms energy: -150.622063 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -480.368373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.368373 (E_RNA) where: Base-Base interactions energy: -353.907 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.255 local terms energy: -126.206846 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -490.397958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.397958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397958 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.252 local terms energy: -139.483433 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -458.350956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.350956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.350956 (E_RNA) where: Base-Base interactions energy: -325.727 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.111 local terms energy: -132.708620 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -123.339226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.339226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.339226 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -30.540 Base-Backbone interact. energy: 2.539 local terms energy: -81.892618 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -552.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898720 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.011 local terms energy: -162.237738 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -555.417461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417461 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.141 local terms energy: -166.683023 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -538.030509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.030509 (E_RNA) where: Base-Base interactions energy: -375.407 where: short stacking energy: -148.526 Base-Backbone interact. energy: 1.095 local terms energy: -163.718639 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -523.290341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.290341 (E_RNA) where: Base-Base interactions energy: -368.904 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.119 local terms energy: -154.369464 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -530.821537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821537 (E_RNA) where: Base-Base interactions energy: -383.824 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.844 local terms energy: -146.153572 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.302 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -497.358635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358635 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.002 local terms energy: -136.355125 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -486.531106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.531106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.531106 (E_RNA) where: Base-Base interactions energy: -342.812 where: short stacking energy: -127.147 Base-Backbone interact. energy: -0.709 local terms energy: -143.010452 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -464.346988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.346988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.346988 (E_RNA) where: Base-Base interactions energy: -345.089 where: short stacking energy: -135.762 Base-Backbone interact. energy: -0.019 local terms energy: -119.239400 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -456.889273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889273 (E_RNA) where: Base-Base interactions energy: -325.267 where: short stacking energy: -121.651 Base-Backbone interact. energy: 0.563 local terms energy: -132.186032 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -38.144 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: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -123.590879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.590879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.590879 (E_RNA) where: Base-Base interactions energy: -43.875 where: short stacking energy: -36.458 Base-Backbone interact. energy: 1.770 local terms energy: -81.620983 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: 5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -556.238236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.238236 (E_RNA) where: Base-Base interactions energy: -392.247 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.242 local terms energy: -163.749362 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.498 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -554.694513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.694513 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.049 local terms energy: -165.434008 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.920 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -540.515267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.515267 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.185 local terms energy: -161.736965 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.200 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -523.437286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.437286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.437286 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.012 local terms energy: -145.679538 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -519.538455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.538455 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.191 local terms energy: -148.609529 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -16.030 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: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -511.490170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.490170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490170 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.003 local terms energy: -149.583478 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -22.742 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -485.210897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.210897 (E_RNA) where: Base-Base interactions energy: -348.438 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.002 local terms energy: -136.770891 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -458.729928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.729928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.729928 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.446 local terms energy: -143.119497 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -458.332887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.332887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.332887 (E_RNA) where: Base-Base interactions energy: -325.491 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.104 local terms energy: -132.737697 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -39.609 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: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -131.340085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.340085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.340085 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -39.855 Base-Backbone interact. energy: -2.364 local terms energy: -83.728964 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: 2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -544.194016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.194016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194016 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.290 local terms energy: -151.308416 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -561.506622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506622 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.000 local terms energy: -159.567394 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -546.344071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344071 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.813 local terms energy: -160.973815 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -510.801471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.801471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.801471 (E_RNA) where: Base-Base interactions energy: -368.018 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.166 local terms energy: -143.395920 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -515.553186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.553186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.553186 (E_RNA) where: Base-Base interactions energy: -367.650 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.010 local terms energy: -147.893189 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -516.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436216 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.283 local terms energy: -140.800558 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -481.168089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.168089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.168089 (E_RNA) where: Base-Base interactions energy: -344.754 where: short stacking energy: -140.137 Base-Backbone interact. energy: -1.148 local terms energy: -135.745199 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -459.358157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.358157 (E_RNA) where: Base-Base interactions energy: -317.036 where: short stacking energy: -121.907 Base-Backbone interact. energy: -0.344 local terms energy: -141.978661 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -38.515 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -489.419449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.419449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.419449 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.166 local terms energy: -132.122246 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -42.139 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -129.293421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.293421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.293421 (E_RNA) where: Base-Base interactions energy: -61.715 where: short stacking energy: -17.978 Base-Backbone interact. energy: -0.877 local terms energy: -67.448226 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: 9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -571.607947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.607947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.607947 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.236 local terms energy: -171.062597 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -552.401041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.401041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401041 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -161.366956 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -538.993383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.993383 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.002 local terms energy: -153.964708 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -526.292799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.292799 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.002 local terms energy: -154.042316 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -502.358035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.358035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358035 (E_RNA) where: Base-Base interactions energy: -361.743 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.081 local terms energy: -140.533704 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -43.431 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -503.312810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.312810 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.109 local terms energy: -143.029530 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -450.384328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.384328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.384328 (E_RNA) where: Base-Base interactions energy: -309.934 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.089 local terms energy: -140.361286 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -41.086 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -459.624432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.624432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.624432 (E_RNA) where: Base-Base interactions energy: -347.655 where: short stacking energy: -130.929 Base-Backbone interact. energy: 0.366 local terms energy: -112.335830 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -13.838 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -452.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803929 (E_RNA) where: Base-Base interactions energy: -325.536 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.090 local terms energy: -128.521254 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -22.644 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: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -123.723574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.723574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.723574 (E_RNA) where: Base-Base interactions energy: -48.374 where: short stacking energy: -40.002 Base-Backbone interact. energy: 2.393 local terms energy: -77.742545 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: 5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -554.241683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.241683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241683 (E_RNA) where: Base-Base interactions energy: -388.611 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.006 local terms energy: -166.884577 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -544.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929867 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.002 local terms energy: -165.872979 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -539.466788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.466788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.466788 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.008 local terms energy: -154.665347 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -525.659985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.659985 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.033 local terms energy: -150.796871 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -538.086308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086308 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.001 local terms energy: -156.995260 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -506.056728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.056728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.056728 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -135.657 Base-Backbone interact. energy: 1.818 local terms energy: -154.518311 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -485.572161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.572161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.572161 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.712 local terms energy: -129.656072 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -461.817398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.817398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.817398 (E_RNA) where: Base-Base interactions energy: -332.527 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.277 local terms energy: -129.013856 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -469.129841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.129841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.129841 (E_RNA) where: Base-Base interactions energy: -346.032 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.102 local terms energy: -122.996573 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -36.667 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -125.303972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.303972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.303972 (E_RNA) where: Base-Base interactions energy: -45.722 where: short stacking energy: -30.826 Base-Backbone interact. energy: 0.516 local terms energy: -80.376438 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -552.473601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.473601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473601 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.126 local terms energy: -160.467217 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -551.744451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.744451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.744451 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.002 local terms energy: -160.701256 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -23.405 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -532.710182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710182 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.311 local terms energy: -161.264143 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -547.493798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493798 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.000 local terms energy: -154.857458 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.796 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: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -528.811065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.811065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.811065 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.003 local terms energy: -146.318489 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.069 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -490.260541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.260541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.260541 (E_RNA) where: Base-Base interactions energy: -367.186 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.233 local terms energy: -122.842416 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -473.879346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.879346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.879346 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.163 local terms energy: -135.056947 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -465.693439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.693439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.693439 (E_RNA) where: Base-Base interactions energy: -323.098 where: short stacking energy: -128.814 Base-Backbone interact. energy: 0.167 local terms energy: -142.762545 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -473.822916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.822916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822916 (E_RNA) where: Base-Base interactions energy: -337.767 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.082 local terms energy: -136.511805 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -121.953579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.953579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.953579 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -40.314 Base-Backbone interact. energy: 1.723 local terms energy: -66.035631 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -13.545 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: 410 Temperature: 0.900000 Total energy: -557.254423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.254423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254423 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.003 local terms energy: -166.222792 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -23.343 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: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -542.527631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.527631 (E_RNA) where: Base-Base interactions energy: -379.867 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.014 local terms energy: -162.833845 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -523.650411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.650411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650411 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -139.218 Base-Backbone interact. energy: 0.115 local terms energy: -160.041131 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -533.350076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350076 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.002 local terms energy: -150.032599 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -513.809275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.809275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809275 (E_RNA) where: Base-Base interactions energy: -360.324 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.001 local terms energy: -153.483302 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -42.969 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -515.127524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.127524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.127524 (E_RNA) where: Base-Base interactions energy: -361.836 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.131 local terms energy: -153.160489 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -487.560388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.560388 (E_RNA) where: Base-Base interactions energy: -337.681 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.045 local terms energy: -149.833909 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -42.625 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: 410 Temperature: 1.250000 Total energy: -488.885008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.885008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.885008 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -136.813 Base-Backbone interact. energy: 1.524 local terms energy: -134.738910 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -488.764758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.764758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.764758 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.001 local terms energy: -127.524841 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -128.566279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.566279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.566279 (E_RNA) where: Base-Base interactions energy: -41.918 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.879 local terms energy: -85.768966 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -556.191425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.191425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.191425 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.211 local terms energy: -158.279872 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -541.143619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.143619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143619 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -156.026 Base-Backbone interact. energy: 0.067 local terms energy: -147.533791 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.372 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: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -521.251762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.251762 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.598 local terms energy: -153.016580 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -521.119584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119584 (E_RNA) where: Base-Base interactions energy: -370.797 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.042 local terms energy: -150.280181 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.572 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: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -528.576435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.576435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576435 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.027 local terms energy: -155.215816 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -482.678048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.678048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.678048 (E_RNA) where: Base-Base interactions energy: -341.747 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.587 local terms energy: -140.343695 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -482.077253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.077253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.077253 (E_RNA) where: Base-Base interactions energy: -346.718 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.365 local terms energy: -135.605606 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -490.967288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.967288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.967288 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.351 local terms energy: -138.528647 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -464.647765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.647765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.647765 (E_RNA) where: Base-Base interactions energy: -332.239 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.344 local terms energy: -133.456634 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -131.857291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.857291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.857291 (E_RNA) where: Base-Base interactions energy: -39.520 where: short stacking energy: -23.523 Base-Backbone interact. energy: 0.391 local terms energy: -92.728135 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: 2.073 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -542.633939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.633939 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -150.144 Base-Backbone interact. energy: 0.088 local terms energy: -155.684449 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -540.586464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.586464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586464 (E_RNA) where: Base-Base interactions energy: -389.693 where: short stacking energy: -156.599 Base-Backbone interact. energy: 0.587 local terms energy: -151.495015 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -526.674452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.674452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.674452 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.239 local terms energy: -150.236554 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -527.997470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.997470 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.001 local terms energy: -148.190873 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -526.911662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.911662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.911662 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.010 local terms energy: -147.923969 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -502.607385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607385 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.114 local terms energy: -147.572331 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -42.824 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: 412 Temperature: 1.200000 Total energy: -490.159455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.159455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159455 (E_RNA) where: Base-Base interactions energy: -347.795 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.239 local terms energy: -143.434751 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -469.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563227 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.038 local terms energy: -125.030166 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -474.317061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.317061 (E_RNA) where: Base-Base interactions energy: -340.130 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.123 local terms energy: -134.064305 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -40.606 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -118.419054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.419054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.419054 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -19.545 Base-Backbone interact. energy: -1.264 local terms energy: -73.513480 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: 12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -554.438831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.438831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438831 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.003 local terms energy: -165.290410 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -538.474996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.474996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.474996 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.003 local terms energy: -162.236578 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -536.804203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804203 (E_RNA) where: Base-Base interactions energy: -377.660 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.000 local terms energy: -161.539329 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -531.013096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.013096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.013096 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.001 local terms energy: -152.509572 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -534.250399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.250399 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.125 local terms energy: -158.912617 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -505.338194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.338194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.338194 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.001 local terms energy: -142.647244 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -478.039755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.039755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.039755 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.001 local terms energy: -136.571704 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.624 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: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -485.012821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.012821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.012821 (E_RNA) where: Base-Base interactions energy: -346.394 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.002 local terms energy: -138.616680 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -463.895497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.895497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.895497 (E_RNA) where: Base-Base interactions energy: -332.435 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.159 local terms energy: -132.911120 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -141.847186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.847186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.847186 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -31.542 Base-Backbone interact. energy: 0.853 local terms energy: -80.216837 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: 5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -554.939811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939811 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.736 local terms energy: -163.312884 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -550.007912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.007912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007912 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.008 local terms energy: -159.105454 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -52.200 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -531.733525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.733525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733525 (E_RNA) where: Base-Base interactions energy: -378.704 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.002 local terms energy: -153.028043 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.056 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -525.783866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783866 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.002 local terms energy: -148.498909 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -540.491220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.491220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491220 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.006 local terms energy: -159.439144 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.828 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -518.337745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.337745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.337745 (E_RNA) where: Base-Base interactions energy: -372.236 where: short stacking energy: -145.076 Base-Backbone interact. energy: 0.052 local terms energy: -146.153847 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -44.334 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -494.628974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.628974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.628974 (E_RNA) where: Base-Base interactions energy: -359.360 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.532 local terms energy: -134.737341 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -463.269503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.269503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.269503 (E_RNA) where: Base-Base interactions energy: -335.709 where: short stacking energy: -135.786 Base-Backbone interact. energy: 0.747 local terms energy: -128.307503 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -468.749504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.749504 (E_RNA) where: Base-Base interactions energy: -330.993 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.607 local terms energy: -139.672212 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -124.532607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.532607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.532607 (E_RNA) where: Base-Base interactions energy: -56.050 where: short stacking energy: -29.940 Base-Backbone interact. energy: -0.857 local terms energy: -67.625575 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: 7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -554.531226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531226 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.002 local terms energy: -160.686227 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -549.489629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489629 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.001 local terms energy: -164.340908 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -537.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.273751 (E_RNA) where: Base-Base interactions energy: -375.850 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.003 local terms energy: -161.420594 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -540.399417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.399417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399417 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.008 local terms energy: -158.712693 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -518.418442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418442 (E_RNA) where: Base-Base interactions energy: -363.247 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.067 local terms energy: -155.104836 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -489.991282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.991282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.991282 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.210 local terms energy: -140.966289 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -484.649634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.649634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.649634 (E_RNA) where: Base-Base interactions energy: -340.317 where: short stacking energy: -133.553 Base-Backbone interact. energy: 0.854 local terms energy: -145.185994 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -470.568422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.568422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.568422 (E_RNA) where: Base-Base interactions energy: -344.037 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.046 local terms energy: -127.648622 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.534 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: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -434.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.490813 (E_RNA) where: Base-Base interactions energy: -308.228 where: short stacking energy: -122.239 Base-Backbone interact. energy: 0.936 local terms energy: -127.198346 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -30.336 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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -119.353544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.353544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.353544 (E_RNA) where: Base-Base interactions energy: -33.241 where: short stacking energy: -32.309 Base-Backbone interact. energy: -1.185 local terms energy: -84.926981 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -554.306651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.306651 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.001 local terms energy: -167.700292 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -554.504679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504679 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.001 local terms energy: -159.331797 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.868 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -540.641136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.641136 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.001 local terms energy: -158.733472 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -537.799988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.799988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.799988 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.008 local terms energy: -150.711556 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -527.367430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.367430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.367430 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -150.628 Base-Backbone interact. energy: 0.743 local terms energy: -160.727877 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -491.984251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.984251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.984251 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.309 local terms energy: -133.541811 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -465.861587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.861587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.861587 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.694 local terms energy: -137.401218 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -460.844357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.844357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.844357 (E_RNA) where: Base-Base interactions energy: -333.190 where: short stacking energy: -136.744 Base-Backbone interact. energy: 0.317 local terms energy: -127.971386 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -416.533171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.533171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.533171 (E_RNA) where: Base-Base interactions energy: -284.968 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.106 local terms energy: -131.459006 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -164.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.769001 (E_RNA) where: Base-Base interactions energy: -88.486 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.689 local terms energy: -75.594669 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -1.410 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: 417 Temperature: 0.900000 Total energy: -561.200744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200744 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.016 local terms energy: -157.867877 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -546.028825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.028825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028825 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.005 local terms energy: -163.741363 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.868 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -533.295784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295784 (E_RNA) where: Base-Base interactions energy: -382.439 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.001 local terms energy: -150.856366 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -533.211653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.211653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211653 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.004 local terms energy: -151.650944 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -516.764078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.764078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.764078 (E_RNA) where: Base-Base interactions energy: -362.817 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.323 local terms energy: -154.349564 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -18.674 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: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -488.971425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.971425 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -135.693 Base-Backbone interact. energy: -0.673 local terms energy: -142.149611 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -505.195107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.195107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.195107 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.002 local terms energy: -146.496335 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -468.316735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.316735 (E_RNA) where: Base-Base interactions energy: -335.955 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.002 local terms energy: -132.359388 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -440.169242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.169242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.169242 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -128.321 Base-Backbone interact. energy: 0.322 local terms energy: -116.712124 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -39.606 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -165.333975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.333975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.333975 (E_RNA) where: Base-Base interactions energy: -67.582 where: short stacking energy: -35.516 Base-Backbone interact. energy: -2.448 local terms energy: -95.303723 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -556.481825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.481825 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.055 local terms energy: -158.889221 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.851 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -554.605027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.605027 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.001 local terms energy: -160.739153 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -521.758763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.758763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758763 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.380 local terms energy: -144.374313 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -45.051 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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -515.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.839188 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.010 local terms energy: -144.993383 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -527.530139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.530139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530139 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.034 local terms energy: -145.026910 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -490.019222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.019222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.019222 (E_RNA) where: Base-Base interactions energy: -346.832 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.764 local terms energy: -142.422852 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -488.225730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.225730 (E_RNA) where: Base-Base interactions energy: -348.374 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.212 local terms energy: -139.639393 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -45.000 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -476.484036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.484036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484036 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.022 local terms energy: -124.148316 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.836 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -476.648217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.648217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.648217 (E_RNA) where: Base-Base interactions energy: -332.162 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.040 local terms energy: -144.446068 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -140.240524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.240524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.240524 (E_RNA) where: Base-Base interactions energy: -40.824 where: short stacking energy: -31.904 Base-Backbone interact. energy: -1.112 local terms energy: -98.304137 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -551.547821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547821 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -155.686 Base-Backbone interact. energy: 0.760 local terms energy: -166.276207 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -20.656 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: 419 Temperature: 0.950000 Total energy: -551.980216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.980216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980216 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.399 local terms energy: -166.291918 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -536.002800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.002800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.002800 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.002 local terms energy: -162.618364 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.952 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: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -535.681801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.681801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.681801 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.036 local terms energy: -159.466503 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.604 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: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -518.132089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.132089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132089 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.043 local terms energy: -142.584782 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -490.892804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.892804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.892804 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.253 local terms energy: -141.973548 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -43.616 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -459.837373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.837373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.837373 (E_RNA) where: Base-Base interactions energy: -330.056 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.858 local terms energy: -130.604224 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.531 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: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -479.809165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.809165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809165 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.010 local terms energy: -126.175007 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -41.127 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -441.897564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.897564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.897564 (E_RNA) where: Base-Base interactions energy: -303.920 where: short stacking energy: -119.356 Base-Backbone interact. energy: -0.298 local terms energy: -137.680157 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -40.448 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -119.336461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.336461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.336461 (E_RNA) where: Base-Base interactions energy: -43.373 where: short stacking energy: -23.687 Base-Backbone interact. energy: -1.519 local terms energy: -74.444240 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: 4.740 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -560.695608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.695608 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.000 local terms energy: -168.009207 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -558.022011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022011 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.005 local terms energy: -162.358208 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -546.054798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.054798 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.001 local terms energy: -155.223745 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -534.267040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.267040 (E_RNA) where: Base-Base interactions energy: -389.677 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.610 local terms energy: -143.980177 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.345 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: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -513.326065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.326065 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.044 local terms energy: -139.913761 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -40.020 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: 420 Temperature: 1.150000 Total energy: -488.321855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321855 (E_RNA) where: Base-Base interactions energy: -337.569 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.698 local terms energy: -150.373749 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -484.708789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708789 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.084 local terms energy: -147.933652 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -501.843723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.843723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.843723 (E_RNA) where: Base-Base interactions energy: -362.262 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.010 local terms energy: -139.571607 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -463.908899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.908899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.908899 (E_RNA) where: Base-Base interactions energy: -335.896 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.109 local terms energy: -127.903818 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -117.468578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.468578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.468578 (E_RNA) where: Base-Base interactions energy: -30.532 where: short stacking energy: -20.513 Base-Backbone interact. energy: -0.603 local terms energy: -86.333436 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -16.248 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -554.628681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628681 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.029566 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.301 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -556.100037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100037 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.001 local terms energy: -170.144644 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -538.334824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334824 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.001 local terms energy: -152.435508 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.395 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: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -546.117854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117854 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.631 local terms energy: -157.245677 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -507.955668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.955668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.955668 (E_RNA) where: Base-Base interactions energy: -358.961 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.031 local terms energy: -148.964003 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -485.037055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.037055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037055 (E_RNA) where: Base-Base interactions energy: -348.324 where: short stacking energy: -138.243 Base-Backbone interact. energy: 0.507 local terms energy: -137.219959 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -41.377 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -490.663989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.663989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.663989 (E_RNA) where: Base-Base interactions energy: -346.278 where: short stacking energy: -128.561 Base-Backbone interact. energy: -0.029 local terms energy: -144.357090 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -460.287275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.287275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.287275 (E_RNA) where: Base-Base interactions energy: -337.329 where: short stacking energy: -131.708 Base-Backbone interact. energy: -0.062 local terms energy: -122.896530 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -15.885 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -471.386466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.386466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.386466 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.496 local terms energy: -127.640063 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -123.239547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.239547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.239547 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -27.481 Base-Backbone interact. energy: -0.709 local terms energy: -85.849216 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: 6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -552.054203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.054203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054203 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.156 local terms energy: -159.770032 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -545.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024980 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.001 local terms energy: -154.013789 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.605 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: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -539.014822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.014822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014822 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.006 local terms energy: -153.346367 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -539.544603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.544603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544603 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.051 local terms energy: -163.645416 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -525.313356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.313356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.313356 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.592 local terms energy: -160.124890 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.406 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: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -481.776775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.776775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.776775 (E_RNA) where: Base-Base interactions energy: -344.951 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.150 local terms energy: -136.675139 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -471.849144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.849144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.849144 (E_RNA) where: Base-Base interactions energy: -335.270 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.037 local terms energy: -137.684234 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -462.740897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.740897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.740897 (E_RNA) where: Base-Base interactions energy: -319.026 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.203 local terms energy: -143.511773 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -438.811955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.811955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.811955 (E_RNA) where: Base-Base interactions energy: -311.878 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.210 local terms energy: -126.724126 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.634 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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -123.969198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.969198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.969198 (E_RNA) where: Base-Base interactions energy: -51.789 where: short stacking energy: -33.842 Base-Backbone interact. energy: 2.432 local terms energy: -74.612472 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: 6.381 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -560.693098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693098 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.269783 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -544.502973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502973 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.257 local terms energy: -159.527028 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -529.151669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151669 (E_RNA) where: Base-Base interactions energy: -373.971 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.241 local terms energy: -155.295023 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -537.023076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.023076 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.003 local terms energy: -156.521189 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -514.032434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.032434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.032434 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.003 local terms energy: -144.529434 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -501.919642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.919642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.919642 (E_RNA) where: Base-Base interactions energy: -358.666 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.645 local terms energy: -143.250278 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -488.373687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373687 (E_RNA) where: Base-Base interactions energy: -347.196 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.108 local terms energy: -141.069615 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -43.062 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -467.749005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749005 (E_RNA) where: Base-Base interactions energy: -329.189 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.013 local terms energy: -140.413387 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -474.591227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.591227 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.237 local terms energy: -133.848146 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -143.532005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.532005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.532005 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -38.875 Base-Backbone interact. energy: -1.251 local terms energy: -80.722719 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -551.535499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.535499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535499 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.095 local terms energy: -158.225686 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.122 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -534.426231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.426231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426231 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.003 local terms energy: -151.134436 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -535.828941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.828941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.828941 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.000 local terms energy: -156.223415 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -532.831346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.831346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831346 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.008 local terms energy: -157.073951 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -527.506431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.506431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506431 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -145.239 Base-Backbone interact. energy: 0.651 local terms energy: -154.751320 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -516.889368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.889368 (E_RNA) where: Base-Base interactions energy: -360.561 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.197 local terms energy: -156.205591 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -496.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279411 (E_RNA) where: Base-Base interactions energy: -350.135 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.711 local terms energy: -145.433606 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -489.229564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.229564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.229564 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.087 local terms energy: -138.722235 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -445.841196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.841196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.841196 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.031 local terms energy: -131.827424 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -36.371 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -129.601420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.601420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.601420 (E_RNA) where: Base-Base interactions energy: -40.136 where: short stacking energy: -40.937 Base-Backbone interact. energy: 2.173 local terms energy: -91.638361 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -1.648 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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -547.487915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.487915 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -148.860 Base-Backbone interact. energy: -1.221 local terms energy: -167.238770 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -542.029647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.029647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.029647 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.000 local terms energy: -161.161295 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -530.652774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652774 (E_RNA) where: Base-Base interactions energy: -380.227 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.291 local terms energy: -150.134466 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -47.872 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: 425 Temperature: 1.050000 Total energy: -531.458872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.458872 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.059 local terms energy: -151.892828 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -534.352693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.352693 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.011 local terms energy: -163.045220 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -535.447385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447385 (E_RNA) where: Base-Base interactions energy: -374.516 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.007 local terms energy: -160.924045 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.701 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -487.447292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.447292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.447292 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -133.309 Base-Backbone interact. energy: -1.204 local terms energy: -141.873486 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -40.222 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -496.687952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.687952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.687952 (E_RNA) where: Base-Base interactions energy: -362.442 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.581 local terms energy: -133.664302 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -457.397182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397182 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -127.672 Base-Backbone interact. energy: 0.218 local terms energy: -127.512849 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -145.500711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.500711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.500711 (E_RNA) where: Base-Base interactions energy: -60.070 where: short stacking energy: -35.983 Base-Backbone interact. energy: -0.413 local terms energy: -85.017676 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -560.938659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.938659 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.609 local terms energy: -167.493265 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -51.761 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -524.318382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318382 (E_RNA) where: Base-Base interactions energy: -375.979 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.001 local terms energy: -148.338806 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -46.900 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -524.063987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.063987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063987 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.018 local terms energy: -155.517719 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -539.804109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.804109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804109 (E_RNA) where: Base-Base interactions energy: -383.153 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.008 local terms energy: -156.643293 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.478 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -530.876211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.876211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.876211 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.006 local terms energy: -151.565610 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -521.808385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.808385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808385 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.006 local terms energy: -151.844302 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -488.534347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.534347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.534347 (E_RNA) where: Base-Base interactions energy: -347.141 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.791 local terms energy: -141.069433 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -463.304125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.304125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.304125 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -128.856 Base-Backbone interact. energy: 0.851 local terms energy: -135.822522 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -37.647 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -457.193151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.193151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.193151 (E_RNA) where: Base-Base interactions energy: -325.427 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.001 local terms energy: -131.764670 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -124.959308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.959308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.959308 (E_RNA) where: Base-Base interactions energy: -50.812 where: short stacking energy: -45.104 Base-Backbone interact. energy: -0.268 local terms energy: -73.878835 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -548.387293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387293 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.003 local terms energy: -161.584637 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -550.074942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074942 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.001 local terms energy: -153.585874 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -509.394382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.394382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.394382 (E_RNA) where: Base-Base interactions energy: -355.011 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.512 local terms energy: -153.871515 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -510.763885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.763885 (E_RNA) where: Base-Base interactions energy: -357.854 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.327 local terms energy: -152.583522 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -520.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.284005 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.020 local terms energy: -147.571862 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -497.413729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.413729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.413729 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.625 local terms energy: -143.679962 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -41.576 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -515.458562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.458562 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.023 local terms energy: -148.920421 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -462.249967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.249967 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -133.311 Base-Backbone interact. energy: -0.878 local terms energy: -124.432171 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -36.616 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: 427 Temperature: 1.300000 Total energy: -463.345083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.345083 (E_RNA) where: Base-Base interactions energy: -339.536 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.013 local terms energy: -124.936565 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -43.060 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -118.563055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.563055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.563055 (E_RNA) where: Base-Base interactions energy: -36.198 where: short stacking energy: -25.264 Base-Backbone interact. energy: -0.787 local terms energy: -81.578476 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -557.955708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.955708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.955708 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.000 local terms energy: -158.293412 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -536.803855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803855 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.002 local terms energy: -158.656313 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -524.917513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.917513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.917513 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -151.286 Base-Backbone interact. energy: -0.056 local terms energy: -147.479783 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -506.518216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518216 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.001 local terms energy: -158.378281 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -524.523581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.523581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.523581 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.224 local terms energy: -153.140000 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -490.336571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.336571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.336571 (E_RNA) where: Base-Base interactions energy: -350.428 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.063 local terms energy: -140.220157 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -484.980590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.980590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.980590 (E_RNA) where: Base-Base interactions energy: -342.818 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.006 local terms energy: -142.155890 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -480.072882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.072882 (E_RNA) where: Base-Base interactions energy: -336.860 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.240 local terms energy: -142.972417 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -42.277 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -449.960825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.960825 (E_RNA) where: Base-Base interactions energy: -322.596 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.162 local terms energy: -127.202120 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -117.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.177792 (E_RNA) where: Base-Base interactions energy: -36.441 where: short stacking energy: -33.160 Base-Backbone interact. energy: 2.334 local terms energy: -83.070956 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 5.773 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -548.442254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.442254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.442254 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.003 local terms energy: -162.563880 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -554.599509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.599509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.599509 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.002 local terms energy: -158.324158 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -534.279018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.279018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.279018 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.082 local terms energy: -151.233748 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -535.894037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.894037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.894037 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.002 local terms energy: -150.499160 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.445 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -499.057618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057618 (E_RNA) where: Base-Base interactions energy: -351.131 where: short stacking energy: -144.206 Base-Backbone interact. energy: 0.642 local terms energy: -148.568559 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -453.106429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.106429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.106429 (E_RNA) where: Base-Base interactions energy: -317.724 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.423 local terms energy: -134.958704 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -34.080 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: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -492.811567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.811567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811567 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.019 local terms energy: -127.468879 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -459.326460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.326460 (E_RNA) where: Base-Base interactions energy: -326.769 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.258 local terms energy: -132.469214 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -429.864692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.864692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.864692 (E_RNA) where: Base-Base interactions energy: -301.479 where: short stacking energy: -119.400 Base-Backbone interact. energy: 0.220 local terms energy: -128.605607 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -127.901303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901303 (E_RNA) where: Base-Base interactions energy: -36.193 where: short stacking energy: -36.193 Base-Backbone interact. energy: 5.604 local terms energy: -97.581853 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -553.348864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348864 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.002 local terms energy: -160.723740 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -24.775 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -548.689430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.689430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689430 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.002 local terms energy: -156.041659 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -46.249 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -531.761730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.761730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.761730 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.004 local terms energy: -151.704392 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -528.598463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598463 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.074 local terms energy: -156.179553 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -482.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.327135 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.320 local terms energy: -132.431881 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -487.751952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.751952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.751952 (E_RNA) where: Base-Base interactions energy: -351.328 where: short stacking energy: -133.231 Base-Backbone interact. energy: -0.201 local terms energy: -136.222581 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -43.494 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -485.229040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.229040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.229040 (E_RNA) where: Base-Base interactions energy: -349.466 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.012 local terms energy: -135.750273 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -454.196414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.196414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.196414 (E_RNA) where: Base-Base interactions energy: -325.073 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.007 local terms energy: -129.426954 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -471.276320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.276320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.276320 (E_RNA) where: Base-Base interactions energy: -342.296 where: short stacking energy: -136.806 Base-Backbone interact. energy: -0.023 local terms energy: -128.956845 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -126.726632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.726632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.726632 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -19.651 Base-Backbone interact. energy: 2.071 local terms energy: -86.124070 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -557.338449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.338449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.338449 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.001 local terms energy: -164.571364 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -556.688310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688310 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.002 local terms energy: -164.628978 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -48.525 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: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -538.686636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.686636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686636 (E_RNA) where: Base-Base interactions energy: -381.194 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.503 local terms energy: -156.989403 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -477.648845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.648845 (E_RNA) where: Base-Base interactions energy: -345.565 where: short stacking energy: -139.329 Base-Backbone interact. energy: 0.014 local terms energy: -132.098658 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.723 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -507.534991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.534991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.534991 (E_RNA) where: Base-Base interactions energy: -364.550 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.099 local terms energy: -142.897458 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -499.798090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.798090 (E_RNA) where: Base-Base interactions energy: -363.773 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.032 local terms energy: -135.993372 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.054 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -477.952562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.952562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.952562 (E_RNA) where: Base-Base interactions energy: -339.814 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.009 local terms energy: -138.688137 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -448.997119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.997119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.997119 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.028 local terms energy: -127.695690 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -34.621 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -472.185658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.185658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.185658 (E_RNA) where: Base-Base interactions energy: -348.749 where: short stacking energy: -130.724 Base-Backbone interact. energy: -0.161 local terms energy: -123.739901 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -142.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.199327 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -40.364 Base-Backbone interact. energy: 0.264 local terms energy: -88.066906 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -556.806174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806174 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.001 local terms energy: -163.527308 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -559.636998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636998 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.002 local terms energy: -161.765824 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -537.144400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144400 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.003 local terms energy: -153.536794 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.665 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -489.600548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.600548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.600548 (E_RNA) where: Base-Base interactions energy: -347.261 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.628 local terms energy: -141.711868 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -504.218379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.218379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218379 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.060 local terms energy: -132.459855 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -43.894 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -506.203496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203496 (E_RNA) where: Base-Base interactions energy: -366.962 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.101 local terms energy: -139.140301 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -501.329458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.329458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.329458 (E_RNA) where: Base-Base interactions energy: -357.238 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.020 local terms energy: -144.071025 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -41.776 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -463.114183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.114183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.114183 (E_RNA) where: Base-Base interactions energy: -326.212 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.147 local terms energy: -136.754756 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -439.218339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.218339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.218339 (E_RNA) where: Base-Base interactions energy: -321.287 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.510 local terms energy: -119.352842 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -124.900995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.900995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.900995 (E_RNA) where: Base-Base interactions energy: -42.474 where: short stacking energy: -36.249 Base-Backbone interact. energy: 1.081 local terms energy: -85.432661 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.937 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: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -561.428431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428431 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.006 local terms energy: -171.749622 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.471 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: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -556.016064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016064 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.173 local terms energy: -166.203861 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -537.162746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162746 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.002 local terms energy: -149.916119 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -509.726764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.726764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726764 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.290 local terms energy: -152.898211 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -503.547029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.547029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547029 (E_RNA) where: Base-Base interactions energy: -351.321 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.099 local terms energy: -152.127706 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -492.395512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.395512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.395512 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -144.226 Base-Backbone interact. energy: -0.113 local terms energy: -144.979067 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -19.422 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -512.087543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.087543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087543 (E_RNA) where: Base-Base interactions energy: -370.052 where: short stacking energy: -143.205 Base-Backbone interact. energy: -0.003 local terms energy: -142.032835 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -476.960179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.960179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960179 (E_RNA) where: Base-Base interactions energy: -349.456 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.105 local terms energy: -127.398997 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -431.466327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.466327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466327 (E_RNA) where: Base-Base interactions energy: -323.899 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.123 local terms energy: -108.860508 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -144.171202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.171202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.171202 (E_RNA) where: Base-Base interactions energy: -65.956 where: short stacking energy: -35.779 Base-Backbone interact. energy: -0.509 local terms energy: -78.395160 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: 5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -552.736031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736031 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.042 local terms energy: -167.507674 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -541.167048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.167048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167048 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -156.520 Base-Backbone interact. energy: 2.064 local terms energy: -152.132355 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -518.850790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.850790 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.331 local terms energy: -147.546865 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -524.551626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.551626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.551626 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.004 local terms energy: -149.377807 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -532.723802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.723802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.723802 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.002 local terms energy: -157.822432 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.771 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: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -504.437626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.437626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437626 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.077 local terms energy: -136.788214 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -468.515459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.515459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.515459 (E_RNA) where: Base-Base interactions energy: -336.883 where: short stacking energy: -140.044 Base-Backbone interact. energy: 1.368 local terms energy: -133.000025 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -41.492 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -489.269984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.269984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269984 (E_RNA) where: Base-Base interactions energy: -352.772 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.132 local terms energy: -138.179129 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -435.614739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.614739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.614739 (E_RNA) where: Base-Base interactions energy: -315.038 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.157 local terms energy: -120.711739 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -131.480998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.480998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.480998 (E_RNA) where: Base-Base interactions energy: -40.441 where: short stacking energy: -33.770 Base-Backbone interact. energy: -0.598 local terms energy: -90.442446 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -556.150312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150312 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.004 local terms energy: -168.402171 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -538.353281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.353281 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.029 local terms energy: -153.847222 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -528.505250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.505250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.505250 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.047 local terms energy: -147.786254 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -44.585 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -530.068510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.068510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.068510 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -150.056 Base-Backbone interact. energy: 0.224 local terms energy: -152.806664 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -506.203418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203418 (E_RNA) where: Base-Base interactions energy: -367.092 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.255 local terms energy: -141.993070 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -508.291336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.291336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.291336 (E_RNA) where: Base-Base interactions energy: -359.416 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.224 local terms energy: -149.333125 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -470.660602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.660602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.660602 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.196 local terms energy: -138.086050 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -445.766555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.766555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.766555 (E_RNA) where: Base-Base interactions energy: -309.893 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.190 local terms energy: -135.683535 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.233 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -394.828814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.828814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.828814 (E_RNA) where: Base-Base interactions energy: -286.237 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.454 local terms energy: -108.137733 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -120.055314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.055314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.055314 (E_RNA) where: Base-Base interactions energy: -47.741 where: short stacking energy: -36.170 Base-Backbone interact. energy: 0.833 local terms energy: -73.173337 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -549.374480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.374480 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.123 local terms energy: -166.727727 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -551.326939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.326939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.326939 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.005 local terms energy: -161.968255 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -546.714962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.714962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714962 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.018 local terms energy: -162.212707 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -520.218031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218031 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.030 local terms energy: -153.729444 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -508.060377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.060377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.060377 (E_RNA) where: Base-Base interactions energy: -365.309 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.006 local terms energy: -142.744731 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -488.891655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.891655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.891655 (E_RNA) where: Base-Base interactions energy: -340.203 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.022 local terms energy: -148.805334 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -467.406023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.406023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406023 (E_RNA) where: Base-Base interactions energy: -336.702 where: short stacking energy: -130.898 Base-Backbone interact. energy: -0.022 local terms energy: -130.681967 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -38.678 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -486.858059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.858059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.858059 (E_RNA) where: Base-Base interactions energy: -339.263 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.118 local terms energy: -147.477380 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -414.681085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.681085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.681085 (E_RNA) where: Base-Base interactions energy: -294.179 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.042 local terms energy: -120.952410 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -126.989431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.989431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.989431 (E_RNA) where: Base-Base interactions energy: -47.238 where: short stacking energy: -47.238 Base-Backbone interact. energy: -0.259 local terms energy: -79.492786 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -553.857767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857767 (E_RNA) where: Base-Base interactions energy: -388.829 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.012 local terms energy: -165.017125 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -549.442650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442650 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.018 local terms energy: -150.401031 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -542.432415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.432415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432415 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.064 local terms energy: -156.328955 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -534.342815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.342815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342815 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.609 local terms energy: -156.120759 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -520.202398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.202398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.202398 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.270 local terms energy: -149.997696 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -486.205749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.205749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205749 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.002 local terms energy: -132.645095 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -481.361535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361535 (E_RNA) where: Base-Base interactions energy: -345.484 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.205 local terms energy: -136.228184 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -469.218681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.218681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.218681 (E_RNA) where: Base-Base interactions energy: -342.197 where: short stacking energy: -133.167 Base-Backbone interact. energy: -0.047 local terms energy: -126.974980 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.638 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -445.643054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.643054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643054 (E_RNA) where: Base-Base interactions energy: -309.132 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.111 local terms energy: -136.399810 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -122.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.649864 (E_RNA) where: Base-Base interactions energy: -37.018 where: short stacking energy: -24.030 Base-Backbone interact. energy: 1.254 local terms energy: -86.886040 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: 14.616 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -564.430888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430888 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -163.882190 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -544.883068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883068 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.003 local terms energy: -159.941376 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -534.929918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.929918 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.001 local terms energy: -154.735889 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.551 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -515.820511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.820511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.820511 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.006 local terms energy: -140.226439 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -527.551955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.551955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.551955 (E_RNA) where: Base-Base interactions energy: -380.411 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.265 local terms energy: -147.851562 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -473.406451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.406451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.406451 (E_RNA) where: Base-Base interactions energy: -334.614 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.175 local terms energy: -138.616976 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.575 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: 438 Temperature: 1.200000 Total energy: -497.886173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.886173 (E_RNA) where: Base-Base interactions energy: -355.456 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.312 local terms energy: -142.118544 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -469.291798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.291798 (E_RNA) where: Base-Base interactions energy: -337.274 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.021 local terms energy: -131.997462 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -440.285659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.285659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.285659 (E_RNA) where: Base-Base interactions energy: -309.250 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.098 local terms energy: -131.934460 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -133.305351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.305351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.305351 (E_RNA) where: Base-Base interactions energy: -45.470 where: short stacking energy: -33.379 Base-Backbone interact. energy: -1.366 local terms energy: -87.866777 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -554.387934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387934 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.001 local terms energy: -164.782618 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -545.026001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026001 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.192 local terms energy: -156.632036 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -537.177802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.177802 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.003 local terms energy: -151.104460 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -523.621139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.621139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.621139 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.011 local terms energy: -149.342953 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -522.650662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650662 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.124 local terms energy: -147.744120 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -509.667611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.667611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.667611 (E_RNA) where: Base-Base interactions energy: -356.260 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.000 local terms energy: -153.406915 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -46.523 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -482.146962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.146962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.146962 (E_RNA) where: Base-Base interactions energy: -347.524 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.119 local terms energy: -134.504293 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -447.166826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.166826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.166826 (E_RNA) where: Base-Base interactions energy: -322.000 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.125 local terms energy: -125.041504 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -443.768286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.768286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.768286 (E_RNA) where: Base-Base interactions energy: -315.248 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.208 local terms energy: -128.311718 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -22.902 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -127.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.209746 (E_RNA) where: Base-Base interactions energy: -49.476 where: short stacking energy: -46.802 Base-Backbone interact. energy: -0.647 local terms energy: -77.086538 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -559.481834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481834 (E_RNA) where: Base-Base interactions energy: -392.972 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.213 local terms energy: -166.609418 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -544.373646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373646 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.101 local terms energy: -156.766797 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -532.535579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535579 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.180 local terms energy: -153.752166 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -515.140320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.140320 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.015 local terms energy: -150.264139 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -520.472940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.472940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.472940 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.198 local terms energy: -150.908873 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.891 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -504.271332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.271332 (E_RNA) where: Base-Base interactions energy: -359.981 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.068 local terms energy: -145.062503 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -472.410024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.410024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.410024 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.001 local terms energy: -138.804707 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.325 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: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -471.369686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.369686 (E_RNA) where: Base-Base interactions energy: -345.106 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.155 local terms energy: -126.108709 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -482.120938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.120938 (E_RNA) where: Base-Base interactions energy: -342.952 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.179 local terms energy: -138.990107 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -120.610099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.610099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.610099 (E_RNA) where: Base-Base interactions energy: -31.520 where: short stacking energy: -25.687 Base-Backbone interact. energy: -1.364 local terms energy: -87.726825 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -551.648135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648135 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.047 local terms energy: -163.122304 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.620 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -541.393587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.393587 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.238 local terms energy: -158.630629 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -534.018252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.018252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018252 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.001 local terms energy: -152.974765 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.062 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -535.195989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.195989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.195989 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.304 local terms energy: -155.172476 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -44.437 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: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -510.483147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.483147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.483147 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.227 local terms energy: -140.017107 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.708 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -504.579067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.579067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579067 (E_RNA) where: Base-Base interactions energy: -367.484 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.000 local terms energy: -137.817620 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -483.680823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.680823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.680823 (E_RNA) where: Base-Base interactions energy: -348.802 where: short stacking energy: -134.670 Base-Backbone interact. energy: -1.493 local terms energy: -134.962029 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -475.614779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.614779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.614779 (E_RNA) where: Base-Base interactions energy: -334.977 where: short stacking energy: -130.731 Base-Backbone interact. energy: 0.829 local terms energy: -141.470492 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -473.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.443701 (E_RNA) where: Base-Base interactions energy: -344.410 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.016 local terms energy: -129.018226 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -135.363573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.363573 (E_RNA) where: Base-Base interactions energy: -48.013 where: short stacking energy: -32.131 Base-Backbone interact. energy: -1.703 local terms energy: -85.646634 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -560.162606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.162606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162606 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.000 local terms energy: -158.270566 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -547.609574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.609574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609574 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.123 local terms energy: -164.764804 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -530.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.708637 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.047 local terms energy: -157.622089 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -527.381107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.381107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381107 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.290 local terms energy: -147.344876 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -513.037487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.037487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.037487 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.041 local terms energy: -146.706944 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -510.436474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.436474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.436474 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.010 local terms energy: -144.198706 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -45.355 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -493.826635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.826635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.826635 (E_RNA) where: Base-Base interactions energy: -357.872 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.136 local terms energy: -137.447319 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -477.683983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.683983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.683983 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.168 local terms energy: -133.425674 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -465.761834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.761834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.761834 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.330 local terms energy: -122.644175 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -40.717 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -117.119655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.119655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.119655 (E_RNA) where: Base-Base interactions energy: -38.064 where: short stacking energy: -31.871 Base-Backbone interact. energy: -1.162 local terms energy: -77.893762 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -553.357884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.357884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357884 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.007 local terms energy: -163.856328 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -551.770269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.770269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.770269 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.016 local terms energy: -164.392445 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -536.247625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.247625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247625 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.051 local terms energy: -151.816511 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -538.578566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.578566 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.280 local terms energy: -158.000464 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -527.318150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.318150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.318150 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.086 local terms energy: -153.766321 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -518.975453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.975453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975453 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.212 local terms energy: -142.610756 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -489.368594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.368594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.368594 (E_RNA) where: Base-Base interactions energy: -352.886 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.058 local terms energy: -136.424654 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -43.787 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -457.027549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.027549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.027549 (E_RNA) where: Base-Base interactions energy: -319.721 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.949 local terms energy: -136.358391 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.235 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -479.654096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.654096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654096 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.664 local terms energy: -134.220814 where: bonds (distance) C4'-P energy: -6.739 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -123.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.591519 (E_RNA) where: Base-Base interactions energy: -42.651 where: short stacking energy: -23.761 Base-Backbone interact. energy: -0.453 local terms energy: -82.570196 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -557.279998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279998 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.000 local terms energy: -166.575916 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -548.435544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.435544 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -158.036 Base-Backbone interact. energy: -1.795 local terms energy: -154.797525 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -536.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216694 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.127 local terms energy: -161.935175 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -511.574916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.574916 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.019 local terms energy: -140.211783 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -509.464751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.464751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464751 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.043 local terms energy: -146.099650 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -502.482195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.482195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482195 (E_RNA) where: Base-Base interactions energy: -358.979 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.006 local terms energy: -143.497261 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -44.083 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -474.142885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.142885 (E_RNA) where: Base-Base interactions energy: -336.679 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.179 local terms energy: -137.284648 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.072 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -485.343050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.343050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.343050 (E_RNA) where: Base-Base interactions energy: -337.831 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.002 local terms energy: -147.510592 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.656 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -464.120746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120746 (E_RNA) where: Base-Base interactions energy: -337.309 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.132 local terms energy: -128.614422 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -121.779184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779184 (E_RNA) where: Base-Base interactions energy: -29.075 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.407 local terms energy: -92.967118 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -549.451874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.451874 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.005 local terms energy: -154.204544 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -542.357231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.357231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357231 (E_RNA) where: Base-Base interactions energy: -383.177 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.008 local terms energy: -159.172318 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -541.724947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.724947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.724947 (E_RNA) where: Base-Base interactions energy: -391.954 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.001 local terms energy: -149.769946 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -537.317521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.317521 (E_RNA) where: Base-Base interactions energy: -377.234 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.044 local terms energy: -160.040166 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -496.971167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.971167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971167 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.079 local terms energy: -142.562825 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -506.187702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.187702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187702 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.003 local terms energy: -142.448971 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -489.972889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972889 (E_RNA) where: Base-Base interactions energy: -354.970 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.086 local terms energy: -134.916767 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -471.817621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.817621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.817621 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.331 local terms energy: -135.582109 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -448.274768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.274768 (E_RNA) where: Base-Base interactions energy: -324.075 where: short stacking energy: -124.202 Base-Backbone interact. energy: -1.018 local terms energy: -124.046861 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.474 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: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -117.073060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.073060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.073060 (E_RNA) where: Base-Base interactions energy: -45.948 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.161 local terms energy: -70.992067 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -558.493779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493779 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.125 local terms energy: -174.213058 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -542.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798896 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.104 local terms energy: -151.607991 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -534.959885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.959885 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.000 local terms energy: -154.181815 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.831 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -516.002412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.002412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.002412 (E_RNA) where: Base-Base interactions energy: -370.755 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.010 local terms energy: -145.237488 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -512.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095519 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.311 local terms energy: -143.743917 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -485.496910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.496910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.496910 (E_RNA) where: Base-Base interactions energy: -354.180 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.010 local terms energy: -131.306907 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.254 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -496.782319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782319 (E_RNA) where: Base-Base interactions energy: -353.582 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.003 local terms energy: -143.197917 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -461.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.858722 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -125.202 Base-Backbone interact. energy: -0.383 local terms energy: -133.370615 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -38.063 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -487.980999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.980999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980999 (E_RNA) where: Base-Base interactions energy: -338.816 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.019 local terms energy: -149.146420 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -121.775219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.775219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.775219 (E_RNA) where: Base-Base interactions energy: -37.160 where: short stacking energy: -22.365 Base-Backbone interact. energy: 0.327 local terms energy: -85.519879 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -551.805892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.805892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805892 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.042 local terms energy: -155.312403 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -44.755 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -530.488586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.488586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.488586 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.124 local terms energy: -158.355129 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -532.403721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403721 (E_RNA) where: Base-Base interactions energy: -371.781 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.000 local terms energy: -160.622071 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.686 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -531.375779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.375779 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.019 local terms energy: -156.383532 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.379 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: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -516.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.681132 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.781 local terms energy: -147.351126 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -500.476375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.476375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.476375 (E_RNA) where: Base-Base interactions energy: -360.336 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.222 local terms energy: -139.918496 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -463.770948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.770948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.770948 (E_RNA) where: Base-Base interactions energy: -327.635 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.004 local terms energy: -136.132024 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -499.940334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.940334 (E_RNA) where: Base-Base interactions energy: -349.360 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.013 local terms energy: -150.567348 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.477 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -478.100885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.100885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.100885 (E_RNA) where: Base-Base interactions energy: -346.869 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.064 local terms energy: -131.168350 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -127.142099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.142099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.142099 (E_RNA) where: Base-Base interactions energy: -51.005 where: short stacking energy: -27.853 Base-Backbone interact. energy: -0.533 local terms energy: -76.413315 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: 9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -557.929743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929743 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.279 local terms energy: -164.334494 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -539.927626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927626 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.002 local terms energy: -157.073503 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -544.711408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.711408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.711408 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.014 local terms energy: -163.151008 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -26.074 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: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -538.831297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.831297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.831297 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.011 local terms energy: -161.901180 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -21.076 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: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -527.671008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.671008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.671008 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.001 local terms energy: -157.629392 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -497.705681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.705681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705681 (E_RNA) where: Base-Base interactions energy: -353.045 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.247 local terms energy: -144.872811 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -492.870938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870938 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.147 local terms energy: -140.155973 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -469.958882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.958882 (E_RNA) where: Base-Base interactions energy: -336.375 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.099 local terms energy: -133.484325 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -36.206 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -465.039563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039563 (E_RNA) where: Base-Base interactions energy: -337.808 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.070 local terms energy: -127.161075 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -127.994074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.994074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.994074 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -39.473 Base-Backbone interact. energy: -0.558 local terms energy: -87.910267 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -562.188573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.188573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.188573 (E_RNA) where: Base-Base interactions energy: -396.383 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.040 local terms energy: -165.765330 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -544.766852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766852 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.002 local terms energy: -158.409797 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -546.240375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240375 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.000 local terms energy: -164.643675 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -529.261625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.261625 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.049 local terms energy: -157.836703 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -525.319447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.319447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319447 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.004 local terms energy: -147.292973 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -492.362609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.362609 (E_RNA) where: Base-Base interactions energy: -353.217 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.002 local terms energy: -139.143562 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -494.455381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455381 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.001 local terms energy: -138.116614 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -45.467 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -493.157865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.157865 (E_RNA) where: Base-Base interactions energy: -348.015 where: short stacking energy: -134.768 Base-Backbone interact. energy: 1.159 local terms energy: -146.302728 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -461.346080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.346080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.346080 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.244 local terms energy: -136.336119 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -37.966 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -122.710926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.710926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.710926 (E_RNA) where: Base-Base interactions energy: -42.772 where: short stacking energy: -32.686 Base-Backbone interact. energy: -1.301 local terms energy: -80.426331 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -559.071374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071374 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.048 local terms energy: -161.421014 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -530.388230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388230 (E_RNA) where: Base-Base interactions energy: -380.777 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.002 local terms energy: -150.188448 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -548.500306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500306 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.029 local terms energy: -160.254058 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -522.608139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.608139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608139 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.301 local terms energy: -160.537728 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -517.850147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.850147 (E_RNA) where: Base-Base interactions energy: -370.672 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.489 local terms energy: -146.688890 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -509.420572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.420572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.420572 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.001 local terms energy: -142.844118 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -487.477543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.477543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.477543 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.107 local terms energy: -134.049604 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -481.229874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.229874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.229874 (E_RNA) where: Base-Base interactions energy: -346.576 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.052 local terms energy: -134.602295 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -42.769 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -464.582407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582407 (E_RNA) where: Base-Base interactions energy: -338.316 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.073 local terms energy: -126.193748 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.386 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -122.610502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.610502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.610502 (E_RNA) where: Base-Base interactions energy: -48.106 where: short stacking energy: -35.339 Base-Backbone interact. energy: 0.730 local terms energy: -75.234425 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -20.125 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -556.282067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.282067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282067 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.025 local terms energy: -156.599527 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -535.611475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.611475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611475 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.068 local terms energy: -155.569874 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -532.607135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.607135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607135 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -146.158 Base-Backbone interact. energy: 0.287 local terms energy: -162.492365 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -528.174624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.174624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174624 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.002 local terms energy: -149.492827 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -44.164 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: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -518.243258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.243258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.243258 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.038 local terms energy: -145.508551 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -512.732508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.732508 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.002 local terms energy: -141.173727 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.394 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -496.807583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807583 (E_RNA) where: Base-Base interactions energy: -354.372 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.102 local terms energy: -144.361905 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -496.387833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.387833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.387833 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.481 local terms energy: -152.768017 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.858 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -460.411162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.411162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.411162 (E_RNA) where: Base-Base interactions energy: -324.847 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.030 local terms energy: -135.534506 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -129.801885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.801885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.801885 (E_RNA) where: Base-Base interactions energy: -52.848 where: short stacking energy: -45.267 Base-Backbone interact. energy: -0.483 local terms energy: -76.471292 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -559.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116054 (E_RNA) where: Base-Base interactions energy: -382.645 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.038 local terms energy: -176.433282 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -535.164940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.164940 (E_RNA) where: Base-Base interactions energy: -376.202 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.599 local terms energy: -158.363806 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -538.530506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.530506 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.111040 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -51.251 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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -526.815210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.815210 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.001 local terms energy: -158.647759 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -521.421358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421358 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -140.774 Base-Backbone interact. energy: 2.734 local terms energy: -153.159148 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -516.287937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287937 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.162 local terms energy: -143.215113 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.457 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: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -498.293638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293638 (E_RNA) where: Base-Base interactions energy: -354.766 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.157 local terms energy: -143.422960 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -480.692814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.692814 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.763 local terms energy: -129.018563 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -461.602723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.602723 (E_RNA) where: Base-Base interactions energy: -327.759 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.013 local terms energy: -133.830414 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -39.060 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -143.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.795110 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.399 local terms energy: -73.752019 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -560.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338042 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.172 local terms energy: -169.754530 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -26.211 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: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -538.076942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.076942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.076942 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.073 local terms energy: -161.688861 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.779 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: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -533.728913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.728913 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.062 local terms energy: -151.729281 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -543.826118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826118 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.019 local terms energy: -165.153341 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -514.026472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.026472 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.008 local terms energy: -149.172903 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -513.580823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.580823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580823 (E_RNA) where: Base-Base interactions energy: -365.736 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.011 local terms energy: -148.216653 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -503.604221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.604221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.604221 (E_RNA) where: Base-Base interactions energy: -358.382 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.615 local terms energy: -144.607647 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -472.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.913101 (E_RNA) where: Base-Base interactions energy: -333.098 where: short stacking energy: -123.055 Base-Backbone interact. energy: -0.007 local terms energy: -139.808601 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -462.836191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.836191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.836191 (E_RNA) where: Base-Base interactions energy: -337.985 where: short stacking energy: -136.824 Base-Backbone interact. energy: 1.266 local terms energy: -129.073857 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.957 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -142.851366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.851366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.851366 (E_RNA) where: Base-Base interactions energy: -66.454 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.143 local terms energy: -76.254427 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -562.951641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951641 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.001 local terms energy: -163.458558 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -542.884665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.884665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884665 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.012 local terms energy: -166.382559 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -544.920303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.920303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920303 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.001 local terms energy: -162.348999 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -531.300596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300596 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.242 local terms energy: -161.959358 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -513.589736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.589736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.589736 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.007 local terms energy: -136.072595 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -508.578659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.578659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.578659 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.013 local terms energy: -153.853424 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.231 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: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -497.761368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.761368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.761368 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.234 local terms energy: -138.268469 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -41.528 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -488.593707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.593707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.593707 (E_RNA) where: Base-Base interactions energy: -353.088 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.104 local terms energy: -135.401995 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.151 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -469.771396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.771396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.771396 (E_RNA) where: Base-Base interactions energy: -330.605 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.004 local terms energy: -139.162565 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -130.632186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.632186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.632186 (E_RNA) where: Base-Base interactions energy: -44.909 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.686 local terms energy: -85.037900 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: 2.622 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -561.426445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426445 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.012 local terms energy: -168.273075 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -549.083871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.083871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.083871 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.630 local terms energy: -160.998604 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -532.627662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.627662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.627662 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.018 local terms energy: -150.418974 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -525.080591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.080591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.080591 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.268 local terms energy: -145.409422 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -523.180064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.180064 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.007 local terms energy: -152.788283 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -501.162711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.162711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.162711 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.109 local terms energy: -141.211180 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -48.760 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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -506.291455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291455 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.008 local terms energy: -141.178605 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -469.626617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626617 (E_RNA) where: Base-Base interactions energy: -339.704 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.007 local terms energy: -129.916025 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -499.960684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.960684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.960684 (E_RNA) where: Base-Base interactions energy: -362.363 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.080 local terms energy: -137.517923 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -124.217279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.217279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.217279 (E_RNA) where: Base-Base interactions energy: -45.965 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.106 local terms energy: -78.693726 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -541.112176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.112176 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.008 local terms energy: -158.341018 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -25.819 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: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -551.446292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446292 (E_RNA) where: Base-Base interactions energy: -387.699 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.000 local terms energy: -163.746591 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -541.871377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871377 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.239 local terms energy: -150.175863 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -512.400888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.400888 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.088 local terms energy: -142.243087 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -496.773633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773633 (E_RNA) where: Base-Base interactions energy: -348.032 where: short stacking energy: -133.915 Base-Backbone interact. energy: 0.001 local terms energy: -148.742239 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -502.789031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.789031 (E_RNA) where: Base-Base interactions energy: -360.532 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.146 local terms energy: -142.143992 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -496.583488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.583488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.583488 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -140.257 Base-Backbone interact. energy: -0.160 local terms energy: -133.921329 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -464.076202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.076202 (E_RNA) where: Base-Base interactions energy: -323.745 where: short stacking energy: -123.671 Base-Backbone interact. energy: -0.130 local terms energy: -140.201444 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -468.575588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.575588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.575588 (E_RNA) where: Base-Base interactions energy: -333.767 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.144 local terms energy: -134.665175 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -125.160109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.160109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.160109 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.119 local terms energy: -92.399392 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: 3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -535.157127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.157127 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.000 local terms energy: -153.764476 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -556.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235286 (E_RNA) where: Base-Base interactions energy: -392.254 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -163.980644 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.055 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: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -531.166130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.166130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166130 (E_RNA) where: Base-Base interactions energy: -381.453 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.079 local terms energy: -150.117247 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -503.339302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.339302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.339302 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.354 local terms energy: -141.135378 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -509.759226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.759226 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -137.255 Base-Backbone interact. energy: -1.025 local terms energy: -136.776257 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -504.665296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.665296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665296 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.419 local terms energy: -142.402594 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -493.367351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.367351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.367351 (E_RNA) where: Base-Base interactions energy: -346.993 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.200 local terms energy: -146.173669 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -449.200360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.200360 (E_RNA) where: Base-Base interactions energy: -332.526 where: short stacking energy: -129.114 Base-Backbone interact. energy: 1.505 local terms energy: -118.179524 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -37.741 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -432.100403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.100403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100403 (E_RNA) where: Base-Base interactions energy: -307.827 where: short stacking energy: -113.553 Base-Backbone interact. energy: -0.207 local terms energy: -124.066036 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -135.754481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.754481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.754481 (E_RNA) where: Base-Base interactions energy: -56.725 where: short stacking energy: -48.308 Base-Backbone interact. energy: -0.474 local terms energy: -79.590331 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -564.914596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914596 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.281 local terms energy: -171.388823 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -51.601 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -527.728059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.728059 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.164 local terms energy: -162.567939 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -538.333917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.333917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.333917 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.006 local terms energy: -162.812380 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -516.818266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818266 (E_RNA) where: Base-Base interactions energy: -369.252 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.033 local terms energy: -147.533301 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -44.527 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -525.520741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.520741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.520741 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -147.355 Base-Backbone interact. energy: 0.234 local terms energy: -156.576551 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -493.802524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.802524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.802524 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -138.773 Base-Backbone interact. energy: -1.287 local terms energy: -131.607688 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -464.156349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.156349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.156349 (E_RNA) where: Base-Base interactions energy: -323.097 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.002 local terms energy: -141.057318 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -41.542 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -486.574103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.574103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.574103 (E_RNA) where: Base-Base interactions energy: -332.117 where: short stacking energy: -128.351 Base-Backbone interact. energy: 1.098 local terms energy: -155.555449 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -43.151 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -453.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.241981 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.016 local terms energy: -135.161832 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -133.868897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.868897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.868897 (E_RNA) where: Base-Base interactions energy: -51.565 where: short stacking energy: -35.014 Base-Backbone interact. energy: -0.905 local terms energy: -81.398690 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -561.241893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.241893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241893 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.021 local terms energy: -171.359293 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -544.875403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.875403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.875403 (E_RNA) where: Base-Base interactions energy: -388.062 where: short stacking energy: -158.898 Base-Backbone interact. energy: 0.051 local terms energy: -156.864692 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.735 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -528.218395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.218395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.218395 (E_RNA) where: Base-Base interactions energy: -379.635 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.002 local terms energy: -148.582126 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -520.863177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.863177 (E_RNA) where: Base-Base interactions energy: -371.651 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.136 local terms energy: -151.017671 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -537.967623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.967623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967623 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.000 local terms energy: -153.867982 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -495.737556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.737556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.737556 (E_RNA) where: Base-Base interactions energy: -353.700 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.726 local terms energy: -142.132712 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -459.229505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.229505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.229505 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -123.403 Base-Backbone interact. energy: 1.568 local terms energy: -140.279601 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.452 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: 459 Temperature: 1.250000 Total energy: -496.340691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340691 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.914 local terms energy: -138.715761 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.206 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -411.456733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.456733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.456733 (E_RNA) where: Base-Base interactions energy: -285.127 where: short stacking energy: -119.056 Base-Backbone interact. energy: 0.554 local terms energy: -126.884139 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -143.063614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.063614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.063614 (E_RNA) where: Base-Base interactions energy: -61.385 where: short stacking energy: -32.947 Base-Backbone interact. energy: 0.046 local terms energy: -81.724564 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: 2.034 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -563.224495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.224495 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.000 local terms energy: -166.778488 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -546.812126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.812126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812126 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.002 local terms energy: -158.320683 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -538.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060483 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.001 local terms energy: -156.516122 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -546.370883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.370883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370883 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.005 local terms energy: -158.996472 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.658 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -529.088041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.088041 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.008 local terms energy: -160.649445 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.490 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: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -490.634969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.634969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634969 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -131.153 Base-Backbone interact. energy: -0.138 local terms energy: -156.686620 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -472.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588980 (E_RNA) where: Base-Base interactions energy: -338.644 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.115 local terms energy: -133.829955 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -473.819350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.819350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.819350 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.019 local terms energy: -131.180915 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -389.902436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.902436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902436 (E_RNA) where: Base-Base interactions energy: -277.844 where: short stacking energy: -115.007 Base-Backbone interact. energy: -1.964 local terms energy: -110.094277 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -29.888 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -137.181166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.181166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.181166 (E_RNA) where: Base-Base interactions energy: -61.920 where: short stacking energy: -24.186 Base-Backbone interact. energy: -0.635 local terms energy: -74.626175 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: 12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -559.128142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128142 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.123 local terms energy: -159.383063 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.124 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -543.278109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278109 (E_RNA) where: Base-Base interactions energy: -385.255 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.708 local terms energy: -157.584197 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -526.248599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248599 (E_RNA) where: Base-Base interactions energy: -378.286 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.009 local terms energy: -149.532637 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -529.378977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.378977 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.125 local terms energy: -150.463722 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -514.341759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.341759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.341759 (E_RNA) where: Base-Base interactions energy: -362.819 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.067 local terms energy: -151.455377 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -45.232 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -501.193696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.193696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.193696 (E_RNA) where: Base-Base interactions energy: -357.112 where: short stacking energy: -142.790 Base-Backbone interact. energy: -1.139 local terms energy: -142.943094 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -40.208 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -498.663620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663620 (E_RNA) where: Base-Base interactions energy: -350.959 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.278 local terms energy: -147.760588 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -481.399003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.399003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.399003 (E_RNA) where: Base-Base interactions energy: -344.662 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.052 local terms energy: -136.684652 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -410.637325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.637325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.637325 (E_RNA) where: Base-Base interactions energy: -281.358 where: short stacking energy: -117.874 Base-Backbone interact. energy: 0.458 local terms energy: -129.737967 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -33.420 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -115.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.313310 (E_RNA) where: Base-Base interactions energy: -28.629 where: short stacking energy: -23.262 Base-Backbone interact. energy: -0.647 local terms energy: -86.037406 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -558.002342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002342 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.197 local terms energy: -163.184348 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -548.783355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783355 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.009 local terms energy: -160.184243 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -538.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866370 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -152.755 Base-Backbone interact. energy: 0.343 local terms energy: -154.190172 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -536.333258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.333258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.333258 (E_RNA) where: Base-Base interactions energy: -387.168 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.009 local terms energy: -149.212474 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -502.650541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.650541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650541 (E_RNA) where: Base-Base interactions energy: -375.078 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.101 local terms energy: -128.161319 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -505.812982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.812982 (E_RNA) where: Base-Base interactions energy: -362.279 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.191 local terms energy: -143.342303 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -489.773644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773644 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.228 local terms energy: -138.479240 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -489.177586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177586 (E_RNA) where: Base-Base interactions energy: -359.171 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.634 local terms energy: -129.600903 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -391.348497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.348497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.348497 (E_RNA) where: Base-Base interactions energy: -273.456 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.090 local terms energy: -117.802383 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -120.428515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.428515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.428515 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -28.194 Base-Backbone interact. energy: -0.392 local terms energy: -84.339978 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -549.468664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468664 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.007 local terms energy: -165.183844 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -549.736848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736848 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.149 local terms energy: -155.835850 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -19.703 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: 463 Temperature: 1.000000 Total energy: -529.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.011163 (E_RNA) where: Base-Base interactions energy: -379.491 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.271 local terms energy: -151.892425 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -520.201386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.201386 (E_RNA) where: Base-Base interactions energy: -369.745 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.100 local terms energy: -150.356256 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -525.750109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.750109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.750109 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.008 local terms energy: -154.738467 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -502.083913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.083913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.083913 (E_RNA) where: Base-Base interactions energy: -358.280 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.062 local terms energy: -143.742780 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -497.686163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.686163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.686163 (E_RNA) where: Base-Base interactions energy: -354.956 where: short stacking energy: -138.571 Base-Backbone interact. energy: -0.002 local terms energy: -142.727536 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -487.997235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.997235 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.002 local terms energy: -146.759220 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.213 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -403.471155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.471155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.471155 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -117.126 Base-Backbone interact. energy: -0.284 local terms energy: -122.514252 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -33.718 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: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -129.889625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.889625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.889625 (E_RNA) where: Base-Base interactions energy: -58.489 where: short stacking energy: -49.959 Base-Backbone interact. energy: 0.043 local terms energy: -71.559047 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -565.822973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822973 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.003 local terms energy: -167.452535 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -548.320383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320383 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.030 local terms energy: -160.613525 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -518.709449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.709449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709449 (E_RNA) where: Base-Base interactions energy: -369.197 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.041 local terms energy: -149.471456 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -505.662114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.662114 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.004 local terms energy: -140.094170 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -515.876129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.876129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.876129 (E_RNA) where: Base-Base interactions energy: -368.635 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.006 local terms energy: -147.446446 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -514.210163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.210163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210163 (E_RNA) where: Base-Base interactions energy: -364.100 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.004 local terms energy: -150.106411 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -493.715408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.715408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715408 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -145.531 Base-Backbone interact. energy: -0.026 local terms energy: -141.907795 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -466.380520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.380520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.380520 (E_RNA) where: Base-Base interactions energy: -329.770 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.117 local terms energy: -136.493523 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -37.684 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: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -377.605926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.605926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.605926 (E_RNA) where: Base-Base interactions energy: -271.853 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.141 local terms energy: -105.646434 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -133.963083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.963083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.963083 (E_RNA) where: Base-Base interactions energy: -47.454 where: short stacking energy: -44.763 Base-Backbone interact. energy: -1.357 local terms energy: -85.151771 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -6.773 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -555.883231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.883231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883231 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.240 local terms energy: -162.431154 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -540.077572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077572 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -148.015 Base-Backbone interact. energy: -1.018 local terms energy: -156.994403 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.362 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -521.749431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749431 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.022 local terms energy: -145.672869 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -525.707523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707523 (E_RNA) where: Base-Base interactions energy: -373.637 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.040 local terms energy: -152.030413 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -518.478420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478420 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.003 local terms energy: -146.038789 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -526.113576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.113576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113576 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.589 local terms energy: -143.736243 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -487.781711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.781711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.781711 (E_RNA) where: Base-Base interactions energy: -339.752 where: short stacking energy: -135.792 Base-Backbone interact. energy: 0.629 local terms energy: -148.658770 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -469.720446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.720446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.720446 (E_RNA) where: Base-Base interactions energy: -333.548 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.092 local terms energy: -136.080811 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -389.908344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908344 (E_RNA) where: Base-Base interactions energy: -273.057 where: short stacking energy: -115.610 Base-Backbone interact. energy: 0.262 local terms energy: -117.113313 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -33.597 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -129.187923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.187923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.187923 (E_RNA) where: Base-Base interactions energy: -41.438 where: short stacking energy: -39.004 Base-Backbone interact. energy: -0.417 local terms energy: -87.333206 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -6.463 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -563.138625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138625 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.002 local terms energy: -165.716090 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -538.891273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.891273 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.937 local terms energy: -158.212064 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -543.321866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321866 (E_RNA) where: Base-Base interactions energy: -383.324 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.122 local terms energy: -159.875540 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.648 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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -523.436526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.436526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.436526 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.269 local terms energy: -156.046323 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -516.561743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.561743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.561743 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.027 local terms energy: -155.567191 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -43.000 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -507.716153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.716153 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.252 local terms energy: -139.830623 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -509.201968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.201968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.201968 (E_RNA) where: Base-Base interactions energy: -360.972 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.240 local terms energy: -147.989913 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -463.336613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.336613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.336613 (E_RNA) where: Base-Base interactions energy: -337.221 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.008 local terms energy: -126.108233 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -375.586948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.586948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.586948 (E_RNA) where: Base-Base interactions energy: -264.117 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.360 local terms energy: -112.286830 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -127.211227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.211227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.211227 (E_RNA) where: Base-Base interactions energy: -43.457 where: short stacking energy: -28.010 Base-Backbone interact. energy: -0.274 local terms energy: -83.480945 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: 10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -550.584304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584304 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.042 local terms energy: -166.905024 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -540.105742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.105742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105742 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.238 local terms energy: -165.363766 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.535 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -528.018312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.018312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.018312 (E_RNA) where: Base-Base interactions energy: -389.233 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.207 local terms energy: -138.579095 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -527.285723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.285723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285723 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.004 local terms energy: -157.239217 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -510.704513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.704513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704513 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.193 local terms energy: -132.681941 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -509.048824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.048824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048824 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.007 local terms energy: -143.628755 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -500.187892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.187892 (E_RNA) where: Base-Base interactions energy: -362.514 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.003 local terms energy: -138.672560 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -470.056631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.056631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.056631 (E_RNA) where: Base-Base interactions energy: -328.745 where: short stacking energy: -124.251 Base-Backbone interact. energy: 0.142 local terms energy: -141.453135 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -15.998 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -386.638386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.638386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.638386 (E_RNA) where: Base-Base interactions energy: -264.210 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.217 local terms energy: -124.255364 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -118.346996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.346996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.346996 (E_RNA) where: Base-Base interactions energy: -39.296 where: short stacking energy: -24.980 Base-Backbone interact. energy: -0.412 local terms energy: -78.638473 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: 5.398 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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -562.889712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.889712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889712 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.001 local terms energy: -171.280538 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -51.039 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -541.912175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912175 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.038 local terms energy: -156.155947 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -543.570669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.570669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.570669 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.005 local terms energy: -156.275790 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -546.710677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710677 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.003 local terms energy: -153.256752 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -513.418467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.418467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.418467 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.011 local terms energy: -135.391349 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -494.631422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631422 (E_RNA) where: Base-Base interactions energy: -352.802 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.087 local terms energy: -141.742826 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -471.320495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.320495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.320495 (E_RNA) where: Base-Base interactions energy: -337.926 where: short stacking energy: -127.908 Base-Backbone interact. energy: -0.053 local terms energy: -133.340795 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -20.191 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -467.728557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.728557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.728557 (E_RNA) where: Base-Base interactions energy: -333.752 where: short stacking energy: -122.831 Base-Backbone interact. energy: -0.085 local terms energy: -133.892137 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -42.556 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: 468 Temperature: 1.300000 Total energy: -408.116906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.116906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.116906 (E_RNA) where: Base-Base interactions energy: -299.262 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.067 local terms energy: -108.787487 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -123.945216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.945216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.945216 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -24.423 Base-Backbone interact. energy: -0.356 local terms energy: -92.028908 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -11.881 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: 469 Temperature: 0.900000 Total energy: -552.736986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736986 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.004 local terms energy: -152.294567 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -545.424395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424395 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.001 local terms energy: -156.472640 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.480 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: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -541.317876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317876 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.026 local terms energy: -166.914582 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.434 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -533.604599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604599 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.089 local terms energy: -158.240346 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -19.979 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: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -530.703204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.703204 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.086 local terms energy: -147.928412 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -16.928 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -482.640616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.640616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.640616 (E_RNA) where: Base-Base interactions energy: -343.046 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.058 local terms energy: -139.536610 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -496.423569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.423569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.423569 (E_RNA) where: Base-Base interactions energy: -355.856 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.229 local terms energy: -140.339448 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -465.972845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.972845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.972845 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.258 local terms energy: -126.452995 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -398.482312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.482312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.482312 (E_RNA) where: Base-Base interactions energy: -291.024 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.228 local terms energy: -108.341608 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -152.179965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.179965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.179965 (E_RNA) where: Base-Base interactions energy: -63.269 where: short stacking energy: -63.269 Base-Backbone interact. energy: -0.227 local terms energy: -88.684488 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -15.707 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -550.608203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608203 (E_RNA) where: Base-Base interactions energy: -393.016 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.001 local terms energy: -158.068242 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -544.186861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186861 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.595 local terms energy: -162.640919 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -529.633385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.633385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.633385 (E_RNA) where: Base-Base interactions energy: -379.572 where: short stacking energy: -148.011 Base-Backbone interact. energy: 0.640 local terms energy: -150.701127 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -522.814399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814399 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.042 local terms energy: -155.736503 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -517.953390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.953390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.953390 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.001 local terms energy: -143.041106 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -483.582040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.582040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.582040 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.043 local terms energy: -128.680380 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -485.757592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.757592 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.012 local terms energy: -128.465111 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -487.912453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.912453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.912453 (E_RNA) where: Base-Base interactions energy: -355.705 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.071 local terms energy: -132.136420 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -403.302451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.302451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.302451 (E_RNA) where: Base-Base interactions energy: -274.119 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.198 local terms energy: -128.985469 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -31.868 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -117.140413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.140413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.140413 (E_RNA) where: Base-Base interactions energy: -43.119 where: short stacking energy: -33.704 Base-Backbone interact. energy: 0.628 local terms energy: -74.649293 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -558.435641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435641 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.002 local terms energy: -161.979634 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -548.626165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.626165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626165 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.002 local terms energy: -161.564183 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.289 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -538.900580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.900580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900580 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.321 local terms energy: -156.478115 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -529.865357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865357 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.003 local terms energy: -149.498394 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -527.341968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.341968 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.633 local terms energy: -146.539258 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -515.736273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.736273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.736273 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.314 local terms energy: -147.399638 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -523.417240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.417240 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.004 local terms energy: -151.351369 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -477.588786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.588786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588786 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -138.458 Base-Backbone interact. energy: 1.468 local terms energy: -137.424467 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -386.971562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971562 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -113.189 Base-Backbone interact. energy: 1.768 local terms energy: -121.307225 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -19.501 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: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -124.420034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.420034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.420034 (E_RNA) where: Base-Base interactions energy: -46.053 where: short stacking energy: -29.673 Base-Backbone interact. energy: -0.566 local terms energy: -77.800941 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -541.457692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457692 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.003 local terms energy: -164.803069 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -546.514251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.514251 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.455 local terms energy: -155.913823 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -520.230131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.230131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.230131 (E_RNA) where: Base-Base interactions energy: -365.219 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.125 local terms energy: -154.885471 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -520.602327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.602327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602327 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.006 local terms energy: -156.343148 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.064 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: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -516.081678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.081678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081678 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.001 local terms energy: -152.636609 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -515.905156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.905156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905156 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.008 local terms energy: -150.205286 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -510.065019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.065019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.065019 (E_RNA) where: Base-Base interactions energy: -364.932 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.002 local terms energy: -145.502694 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -505.910452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.910452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910452 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.193 local terms energy: -141.002084 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -46.498 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -389.537605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.537605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537605 (E_RNA) where: Base-Base interactions energy: -272.802 where: short stacking energy: -121.293 Base-Backbone interact. energy: 0.472 local terms energy: -117.223633 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -131.486267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.486267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.486267 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.100 local terms energy: -71.792267 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -553.877666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877666 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.003 local terms energy: -161.265966 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.030 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -538.135610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.135610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135610 (E_RNA) where: Base-Base interactions energy: -384.945 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.059 local terms energy: -153.132019 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -536.705813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.705813 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.445 local terms energy: -150.076090 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -526.970913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970913 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -143.188 Base-Backbone interact. energy: 0.859 local terms energy: -155.703144 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -517.449104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449104 (E_RNA) where: Base-Base interactions energy: -372.948 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.004 local terms energy: -144.575833 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -505.589838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.589838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.589838 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.005 local terms energy: -143.922116 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -493.907956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.907956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907956 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -136.302 Base-Backbone interact. energy: -0.009 local terms energy: -141.579073 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -495.577289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.577289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.577289 (E_RNA) where: Base-Base interactions energy: -352.466 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.006 local terms energy: -143.105305 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -46.161 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: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -367.721827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.721827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.721827 (E_RNA) where: Base-Base interactions energy: -258.795 where: short stacking energy: -100.493 Base-Backbone interact. energy: 1.289 local terms energy: -110.215677 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -133.391074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.391074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.391074 (E_RNA) where: Base-Base interactions energy: -48.409 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.310 local terms energy: -84.672623 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -556.715092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715092 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.005 local terms energy: -163.943266 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.828 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -536.996409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.996409 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.226 local terms energy: -160.695275 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -41.690 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -528.707226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707226 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.002 local terms energy: -158.846550 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -517.523628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523628 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.002 local terms energy: -139.763477 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -510.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034325 (E_RNA) where: Base-Base interactions energy: -365.329 where: short stacking energy: -141.616 Base-Backbone interact. energy: 0.606 local terms energy: -145.311142 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -42.388 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -510.375051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.375051 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.004 local terms energy: -146.925217 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -43.793 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -483.234624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.234624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234624 (E_RNA) where: Base-Base interactions energy: -349.990 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.002 local terms energy: -133.243133 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -485.979456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979456 (E_RNA) where: Base-Base interactions energy: -349.568 where: short stacking energy: -129.649 Base-Backbone interact. energy: 0.111 local terms energy: -136.522396 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -352.311478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.311478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.311478 (E_RNA) where: Base-Base interactions energy: -252.395 where: short stacking energy: -101.082 Base-Backbone interact. energy: -1.196 local terms energy: -98.721029 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -137.801110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.801110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.801110 (E_RNA) where: Base-Base interactions energy: -48.478 where: short stacking energy: -40.854 Base-Backbone interact. energy: 2.018 local terms energy: -91.341403 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -20.889 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: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -548.589429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.589429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.589429 (E_RNA) where: Base-Base interactions energy: -387.552 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.000 local terms energy: -161.037146 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -47.282 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -545.865258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865258 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.001 local terms energy: -160.830848 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.873 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -542.675943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675943 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.253 local terms energy: -150.949172 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -521.240721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.240721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.240721 (E_RNA) where: Base-Base interactions energy: -367.577 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.850 local terms energy: -154.514622 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -509.065403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065403 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -140.686 Base-Backbone interact. energy: -0.471 local terms energy: -143.112177 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -518.430610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.430610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.430610 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.286 local terms energy: -145.892720 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -46.125 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -507.074879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.074879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.074879 (E_RNA) where: Base-Base interactions energy: -365.980 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.007 local terms energy: -141.087122 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -445.263524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263524 (E_RNA) where: Base-Base interactions energy: -311.303 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.197 local terms energy: -133.764095 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.018 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -339.460771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.460771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.460771 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.558 local terms energy: -120.050873 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -129.827560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.827560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.827560 (E_RNA) where: Base-Base interactions energy: -39.856 where: short stacking energy: -33.673 Base-Backbone interact. energy: -1.097 local terms energy: -89.187904 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -557.404819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404819 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.001 local terms energy: -164.983527 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -537.317287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.317287 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.001 local terms energy: -166.201371 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -543.839324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.839324 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.001 local terms energy: -163.547055 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -530.238671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.238671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238671 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.251 local terms energy: -148.532812 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.331 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -519.050895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050895 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.015 local terms energy: -148.266943 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -497.902353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.902353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902353 (E_RNA) where: Base-Base interactions energy: -354.554 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.007 local terms energy: -143.950581 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -483.820668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.820668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.820668 (E_RNA) where: Base-Base interactions energy: -345.203 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.406 local terms energy: -138.211281 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -42.625 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: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -482.109007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.109007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109007 (E_RNA) where: Base-Base interactions energy: -343.764 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.239 local terms energy: -138.105521 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -41.988 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -375.437615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.437615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.437615 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.256 local terms energy: -124.090485 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -27.940 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: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -130.249852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.249852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.249852 (E_RNA) where: Base-Base interactions energy: -55.075 where: short stacking energy: -41.906 Base-Backbone interact. energy: -1.122 local terms energy: -74.053616 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -555.224000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224000 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.003 local terms energy: -171.103422 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -25.002 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -553.184036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184036 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.091179 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -47.996 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -536.771243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.771243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.771243 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.021 local terms energy: -158.448452 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -518.838530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.838530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.838530 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.020 local terms energy: -143.625445 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -508.624285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.624285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624285 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.002 local terms energy: -147.926827 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -490.522801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522801 (E_RNA) where: Base-Base interactions energy: -343.783 where: short stacking energy: -139.842 Base-Backbone interact. energy: 0.403 local terms energy: -147.243634 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -484.913461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.913461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913461 (E_RNA) where: Base-Base interactions energy: -338.480 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.504 local terms energy: -145.929168 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -42.427 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: 477 Temperature: 1.250000 Total energy: -475.342889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.342889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.342889 (E_RNA) where: Base-Base interactions energy: -346.820 where: short stacking energy: -136.528 Base-Backbone interact. energy: 1.337 local terms energy: -129.860178 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -36.331 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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -398.660682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.660682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.660682 (E_RNA) where: Base-Base interactions energy: -275.746 where: short stacking energy: -117.084 Base-Backbone interact. energy: -0.142 local terms energy: -122.773101 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -30.069 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -129.194232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.194232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.194232 (E_RNA) where: Base-Base interactions energy: -47.184 where: short stacking energy: -30.022 Base-Backbone interact. energy: -0.993 local terms energy: -81.016728 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -553.799343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799343 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.005 local terms energy: -161.462960 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -543.489245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.489245 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.008 local terms energy: -166.031041 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -539.187317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.187317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.187317 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.112 local terms energy: -156.358529 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -23.798 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: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -527.824890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824890 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.179 local terms energy: -149.514595 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -515.238205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.238205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.238205 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -144.303 Base-Backbone interact. energy: -0.031 local terms energy: -144.168899 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -501.735711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.735711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735711 (E_RNA) where: Base-Base interactions energy: -362.722 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.332 local terms energy: -139.072190 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -471.685414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.685414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.685414 (E_RNA) where: Base-Base interactions energy: -336.769 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.484 local terms energy: -134.432270 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -476.394151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394151 (E_RNA) where: Base-Base interactions energy: -347.233 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.018 local terms energy: -129.142926 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -393.582684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.582684 (E_RNA) where: Base-Base interactions energy: -276.489 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.443 local terms energy: -116.650970 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -137.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.546410 (E_RNA) where: Base-Base interactions energy: -42.791 where: short stacking energy: -41.700 Base-Backbone interact. energy: -0.270 local terms energy: -94.485952 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -553.794737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794737 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.003 local terms energy: -159.795106 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.316 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -537.452473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452473 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.003 local terms energy: -142.953154 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -526.344412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.344412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344412 (E_RNA) where: Base-Base interactions energy: -373.138 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.634 local terms energy: -152.572302 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -516.621295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.621295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.621295 (E_RNA) where: Base-Base interactions energy: -370.450 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.026 local terms energy: -146.145348 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -45.913 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -500.170693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170693 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.827 local terms energy: -135.701064 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -40.990 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -495.705064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.705064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.705064 (E_RNA) where: Base-Base interactions energy: -353.222 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.895 local terms energy: -141.587627 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -491.404240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.404240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.404240 (E_RNA) where: Base-Base interactions energy: -352.790 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.269 local terms energy: -138.345398 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -43.893 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: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -477.631120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.631120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.631120 (E_RNA) where: Base-Base interactions energy: -341.965 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.005 local terms energy: -135.660549 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -41.945 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -388.061721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.061721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.061721 (E_RNA) where: Base-Base interactions energy: -265.647 where: short stacking energy: -102.544 Base-Backbone interact. energy: -0.137 local terms energy: -122.278324 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -113.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.336112 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -27.823 Base-Backbone interact. energy: -0.338 local terms energy: -74.436208 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: 10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -556.143754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143754 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.132 local terms energy: -166.679797 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -549.249463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249463 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.001 local terms energy: -161.581136 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -528.071481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.071481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.071481 (E_RNA) where: Base-Base interactions energy: -381.637 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.002 local terms energy: -146.432547 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -536.488432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.488432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.488432 (E_RNA) where: Base-Base interactions energy: -383.307 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.122 local terms energy: -153.059621 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.574 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -515.798448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.798448 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.159 local terms energy: -139.696706 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -507.198449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.198449 (E_RNA) where: Base-Base interactions energy: -357.840 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.096 local terms energy: -149.263294 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -485.749829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.749829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.749829 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.442 local terms energy: -133.220776 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -474.616612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.616612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.616612 (E_RNA) where: Base-Base interactions energy: -335.238 where: short stacking energy: -128.256 Base-Backbone interact. energy: 0.055 local terms energy: -139.433900 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -23.578 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: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -441.828333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.828333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.828333 (E_RNA) where: Base-Base interactions energy: -292.910 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.308 local terms energy: -148.610692 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -31.337 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -126.541015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.541015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.541015 (E_RNA) where: Base-Base interactions energy: -39.899 where: short stacking energy: -31.053 Base-Backbone interact. energy: 2.059 local terms energy: -88.700843 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -15.268 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -551.399597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.399597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399597 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.001 local terms energy: -159.636556 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -549.867732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.867732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.867732 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -157.011060 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.207 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: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -528.561107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561107 (E_RNA) where: Base-Base interactions energy: -378.980 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.002 local terms energy: -150.252028 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -529.546574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.546574 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.007 local terms energy: -152.905972 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -534.730708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.730708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.730708 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.002 local terms energy: -158.000358 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -508.476652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.476652 (E_RNA) where: Base-Base interactions energy: -357.943 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.011 local terms energy: -150.522364 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -42.629 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -482.307478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.307478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.307478 (E_RNA) where: Base-Base interactions energy: -353.417 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.007 local terms energy: -128.883226 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -466.520118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.520118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520118 (E_RNA) where: Base-Base interactions energy: -339.441 where: short stacking energy: -133.093 Base-Backbone interact. energy: 2.108 local terms energy: -129.186726 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -392.286608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.286608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.286608 (E_RNA) where: Base-Base interactions energy: -262.748 where: short stacking energy: -98.709 Base-Backbone interact. energy: -1.518 local terms energy: -128.020086 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -128.751380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.751380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.751380 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.354 local terms energy: -80.722604 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -6.099 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -558.850929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850929 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.000 local terms energy: -162.332488 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -547.446590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.446590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446590 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.007 local terms energy: -157.080390 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -510.666215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.666215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666215 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.782 local terms energy: -140.749518 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -520.908990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908990 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.002 local terms energy: -151.602911 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -503.374257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.374257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374257 (E_RNA) where: Base-Base interactions energy: -360.692 where: short stacking energy: -145.164 Base-Backbone interact. energy: 0.094 local terms energy: -142.775511 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -494.714140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714140 (E_RNA) where: Base-Base interactions energy: -349.141 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.910 local terms energy: -145.898611 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -490.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410482 (E_RNA) where: Base-Base interactions energy: -349.642 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.320 local terms energy: -142.166723 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -506.450513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.450513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.450513 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.003 local terms energy: -146.940482 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -397.773286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.773286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.773286 (E_RNA) where: Base-Base interactions energy: -283.850 where: short stacking energy: -110.098 Base-Backbone interact. energy: 1.423 local terms energy: -115.346309 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -129.011524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.011524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.011524 (E_RNA) where: Base-Base interactions energy: -53.815 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.716 local terms energy: -74.480080 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -552.034484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034484 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.007 local terms energy: -157.199757 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -547.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381489 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.006 local terms energy: -152.193552 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -528.883546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.883546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883546 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.810 local terms energy: -140.117445 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -514.384407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.384407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384407 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.494 local terms energy: -149.125451 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -44.970 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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -493.857377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857377 (E_RNA) where: Base-Base interactions energy: -368.248 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.023 local terms energy: -125.633144 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.076 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -499.735993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.735993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.735993 (E_RNA) where: Base-Base interactions energy: -362.106 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.046 local terms energy: -138.921168 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -17.303 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: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -486.157856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.157856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.157856 (E_RNA) where: Base-Base interactions energy: -347.195 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.005 local terms energy: -139.721606 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -486.591714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.591714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.591714 (E_RNA) where: Base-Base interactions energy: -337.680 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.377 local terms energy: -149.808035 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -354.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.150327 (E_RNA) where: Base-Base interactions energy: -241.301 where: short stacking energy: -98.954 Base-Backbone interact. energy: -1.252 local terms energy: -111.597472 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -148.812254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.812254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.812254 (E_RNA) where: Base-Base interactions energy: -61.325 where: short stacking energy: -48.465 Base-Backbone interact. energy: -1.242 local terms energy: -86.251038 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -561.759041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759041 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.003 local terms energy: -167.940281 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.043 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: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -555.653115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653115 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.010 local terms energy: -162.890792 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.950 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: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -550.458704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.458704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.458704 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.827796 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -526.345378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.345378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.345378 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.001 local terms energy: -152.698676 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -504.111156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111156 (E_RNA) where: Base-Base interactions energy: -359.754 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.182 local terms energy: -144.174640 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -489.605916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.605916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605916 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.025 local terms energy: -135.060927 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -485.066657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.066657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066657 (E_RNA) where: Base-Base interactions energy: -341.747 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.007 local terms energy: -143.313344 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -41.703 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -477.850400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.850400 (E_RNA) where: Base-Base interactions energy: -330.267 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.126 local terms energy: -147.457416 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -385.660013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.660013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.660013 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.481 local terms energy: -116.247997 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -146.684099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.684099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.684099 (E_RNA) where: Base-Base interactions energy: -59.597 where: short stacking energy: -35.867 Base-Backbone interact. energy: -0.737 local terms energy: -89.292779 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: 1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -563.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970911 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.001 local terms energy: -167.753820 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -549.402654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402654 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.157 local terms energy: -163.190725 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -543.777738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.777738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777738 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.367 local terms energy: -165.287147 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -504.973715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.973715 (E_RNA) where: Base-Base interactions energy: -358.726 where: short stacking energy: -140.062 Base-Backbone interact. energy: -0.105 local terms energy: -146.582591 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -500.024969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.024969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.024969 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.656 local terms energy: -135.324422 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -41.033 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -492.468204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468204 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -130.176 Base-Backbone interact. energy: -1.012 local terms energy: -136.295411 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -479.826632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.826632 (E_RNA) where: Base-Base interactions energy: -344.867 where: short stacking energy: -138.580 Base-Backbone interact. energy: 3.176 local terms energy: -139.006239 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -477.555403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.555403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.555403 (E_RNA) where: Base-Base interactions energy: -344.077 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.234 local terms energy: -133.244085 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -396.676883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.676883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.676883 (E_RNA) where: Base-Base interactions energy: -276.147 where: short stacking energy: -107.711 Base-Backbone interact. energy: -1.308 local terms energy: -119.221926 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -131.593979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.593979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.593979 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -31.046 Base-Backbone interact. energy: -0.204 local terms energy: -86.217119 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: 4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -563.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450500 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.000 local terms energy: -166.901545 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.452 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -535.984010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.984010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.984010 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.157 local terms energy: -157.437559 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -539.519075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.519075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.519075 (E_RNA) where: Base-Base interactions energy: -381.152 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.006 local terms energy: -158.360891 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.565 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -520.411119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.411119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.411119 (E_RNA) where: Base-Base interactions energy: -367.166 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.419 local terms energy: -152.948355 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -495.636235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.636235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.636235 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.124 local terms energy: -141.423644 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -488.700747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.700747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.700747 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.369 local terms energy: -133.017575 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -466.152960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.152960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.152960 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -128.419 Base-Backbone interact. energy: -0.145 local terms energy: -130.339242 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.252 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -481.634716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.634716 (E_RNA) where: Base-Base interactions energy: -342.040 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.305 local terms energy: -140.231405 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -421.126423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.126423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.126423 (E_RNA) where: Base-Base interactions energy: -303.731 where: short stacking energy: -125.753 Base-Backbone interact. energy: 0.510 local terms energy: -117.906243 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -33.439 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -134.972298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.972298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.972298 (E_RNA) where: Base-Base interactions energy: -57.655 where: short stacking energy: -34.352 Base-Backbone interact. energy: -0.613 local terms energy: -77.468673 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -553.920446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.920446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920446 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.003 local terms energy: -169.744842 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.999 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: 487 Temperature: 0.950000 Total energy: -554.413958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.413958 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.005 local terms energy: -158.350435 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -536.708633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708633 (E_RNA) where: Base-Base interactions energy: -373.662 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.003 local terms energy: -163.043251 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -498.285876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.285876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285876 (E_RNA) where: Base-Base interactions energy: -353.467 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.060 local terms energy: -144.758995 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -510.042622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.042622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.042622 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.147 local terms energy: -147.991555 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -492.333066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.333066 (E_RNA) where: Base-Base interactions energy: -349.118 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.011 local terms energy: -143.204164 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -491.196155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.196155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196155 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.036 local terms energy: -153.421993 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -44.437 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -432.060846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.060846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.060846 (E_RNA) where: Base-Base interactions energy: -313.333 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.540 local terms energy: -118.188377 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -34.297 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: 487 Temperature: 1.300000 Total energy: -417.413872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.413872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.413872 (E_RNA) where: Base-Base interactions energy: -290.851 where: short stacking energy: -110.695 Base-Backbone interact. energy: -1.592 local terms energy: -124.970217 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -17.684 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -119.444682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.444682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.444682 (E_RNA) where: Base-Base interactions energy: -47.073 where: short stacking energy: -39.663 Base-Backbone interact. energy: -0.312 local terms energy: -72.059723 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -552.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.423616 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.029 local terms energy: -162.147235 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -549.825101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.825101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.825101 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.125 local terms energy: -163.494753 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -534.672005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.672005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672005 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.157 local terms energy: -152.204901 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -528.397892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.397892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.397892 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.003 local terms energy: -140.631129 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -492.107854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.107854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107854 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.279 local terms energy: -141.744343 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -494.393278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.393278 (E_RNA) where: Base-Base interactions energy: -348.074 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.009 local terms energy: -146.309686 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -502.432970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.432970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432970 (E_RNA) where: Base-Base interactions energy: -348.330 where: short stacking energy: -143.256 Base-Backbone interact. energy: 0.193 local terms energy: -154.295760 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -450.342181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.342181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342181 (E_RNA) where: Base-Base interactions energy: -320.030 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.032 local terms energy: -133.415664 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -421.656345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.656345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.656345 (E_RNA) where: Base-Base interactions energy: -290.971 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.916 local terms energy: -129.769229 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -132.147993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.147993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.147993 (E_RNA) where: Base-Base interactions energy: -55.921 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.420 local terms energy: -76.305465 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -15.364 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: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -555.711727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.711727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.711727 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.012 local terms energy: -165.073116 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -546.303168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303168 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.494 local terms energy: -163.987587 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -535.046582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.046582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046582 (E_RNA) where: Base-Base interactions energy: -382.544 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.003 local terms energy: -152.499872 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -49.640 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: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -530.350814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.350814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.350814 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.024 local terms energy: -151.763316 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -497.927382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.927382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.927382 (E_RNA) where: Base-Base interactions energy: -351.043 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.014 local terms energy: -146.870289 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -496.093642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.093642 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.022 local terms energy: -139.506355 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -465.940917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940917 (E_RNA) where: Base-Base interactions energy: -331.079 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.109 local terms energy: -134.753535 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -437.648210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.648210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.648210 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -121.727 Base-Backbone interact. energy: -0.119 local terms energy: -130.647618 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -407.932381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.932381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.932381 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -108.946 Base-Backbone interact. energy: -0.182 local terms energy: -121.470310 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -34.365 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -143.513543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.513543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.513543 (E_RNA) where: Base-Base interactions energy: -52.151 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.484 local terms energy: -90.878012 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: 0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -549.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049590 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.588 local terms energy: -155.943759 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.897 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: 490 Temperature: 0.950000 Total energy: -536.934919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.934919 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.001 local terms energy: -158.002155 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -548.072558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.072558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072558 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.007 local terms energy: -160.174436 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -526.289990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.289990 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.006 local terms energy: -151.851855 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -45.336 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -501.567828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.567828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.567828 (E_RNA) where: Base-Base interactions energy: -364.207 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.071 local terms energy: -137.290353 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -513.081819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.081819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.081819 (E_RNA) where: Base-Base interactions energy: -373.674 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.115 local terms energy: -139.292891 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -461.376934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.376934 (E_RNA) where: Base-Base interactions energy: -322.540 where: short stacking energy: -128.648 Base-Backbone interact. energy: -0.117 local terms energy: -140.109606 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -453.098017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.098017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.098017 (E_RNA) where: Base-Base interactions energy: -318.744 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.247 local terms energy: -135.731254 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -411.392564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.392564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.392564 (E_RNA) where: Base-Base interactions energy: -275.533 where: short stacking energy: -113.727 Base-Backbone interact. energy: -0.214 local terms energy: -135.645447 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -127.872946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.872946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.872946 (E_RNA) where: Base-Base interactions energy: -42.499 where: short stacking energy: -42.324 Base-Backbone interact. energy: -0.365 local terms energy: -85.008822 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: 0.028 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: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -557.670221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670221 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.000 local terms energy: -161.310227 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -49.977 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -548.513879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513879 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.006 local terms energy: -165.266176 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -538.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989900 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -162.135 Base-Backbone interact. energy: 0.881 local terms energy: -150.624302 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -496.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.896572 (E_RNA) where: Base-Base interactions energy: -360.205 where: short stacking energy: -138.118 Base-Backbone interact. energy: 0.056 local terms energy: -136.748102 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -512.256150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.256150 (E_RNA) where: Base-Base interactions energy: -364.092 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.003 local terms energy: -148.160836 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -512.760595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.760595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760595 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.059 local terms energy: -148.363194 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -48.961 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -499.482491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.482491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.482491 (E_RNA) where: Base-Base interactions energy: -354.869 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.152 local terms energy: -144.461649 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -483.074425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.074425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.074425 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.195 local terms energy: -137.317339 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -464.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.330347 (E_RNA) where: Base-Base interactions energy: -329.880 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.217 local terms energy: -134.233105 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -116.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.872489 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -29.579 Base-Backbone interact. energy: 0.811 local terms energy: -79.605120 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -0.529 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: 492 Temperature: 0.900000 Total energy: -559.420984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420984 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.042 local terms energy: -166.812741 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -541.130272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.130272 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -149.999 Base-Backbone interact. energy: 0.071 local terms energy: -161.561170 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.906 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: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -539.199664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199664 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.000 local terms energy: -157.073767 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -508.612268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.612268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612268 (E_RNA) where: Base-Base interactions energy: -373.172 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.117 local terms energy: -135.323724 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -504.231161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.231161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.231161 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.107 local terms energy: -141.968377 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -525.354282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.354282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.354282 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.124 local terms energy: -152.510441 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -485.777513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.777513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.777513 (E_RNA) where: Base-Base interactions energy: -344.680 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.171 local terms energy: -140.926739 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -468.328285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.328285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.328285 (E_RNA) where: Base-Base interactions energy: -332.592 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.087 local terms energy: -135.649296 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -424.088013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.088013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.088013 (E_RNA) where: Base-Base interactions energy: -301.345 where: short stacking energy: -119.065 Base-Backbone interact. energy: 0.454 local terms energy: -125.044668 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -131.650297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.650297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.650297 (E_RNA) where: Base-Base interactions energy: -46.576 where: short stacking energy: -34.932 Base-Backbone interact. energy: 2.179 local terms energy: -87.253160 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -555.076287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.076287 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.039 local terms energy: -162.668591 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -545.590150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590150 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.003 local terms energy: -155.021598 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.682 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -521.237348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.237348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.237348 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.017 local terms energy: -146.983114 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.807 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -491.006283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.006283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006283 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -131.994 Base-Backbone interact. energy: -0.243 local terms energy: -146.389957 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -495.310000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310000 (E_RNA) where: Base-Base interactions energy: -367.495 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.064 local terms energy: -127.751366 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -522.374096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.374096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.374096 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.593 local terms energy: -150.893716 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -492.191155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.191155 (E_RNA) where: Base-Base interactions energy: -355.633 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.015 local terms energy: -136.543035 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -40.199 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -480.102538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.102538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.102538 (E_RNA) where: Base-Base interactions energy: -344.638 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.234 local terms energy: -135.678568 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -409.752791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.752791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.752791 (E_RNA) where: Base-Base interactions energy: -282.957 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.151 local terms energy: -126.644442 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -31.941 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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -131.253480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.253480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.253480 (E_RNA) where: Base-Base interactions energy: -59.692 where: short stacking energy: -46.914 Base-Backbone interact. energy: -0.125 local terms energy: -71.435761 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -545.189365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189365 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.004 local terms energy: -155.581909 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -544.240208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.240208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240208 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.008 local terms energy: -156.736685 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -503.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.250065 (E_RNA) where: Base-Base interactions energy: -361.189 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.291 local terms energy: -142.034461 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -516.442381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.442381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442381 (E_RNA) where: Base-Base interactions energy: -370.876 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.163 local terms energy: -145.586277 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -492.359593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.359593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.359593 (E_RNA) where: Base-Base interactions energy: -344.104 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.103 local terms energy: -148.152636 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -42.125 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -483.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077750 (E_RNA) where: Base-Base interactions energy: -346.365 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.184 local terms energy: -136.529255 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -483.777373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777373 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.309 local terms energy: -133.708363 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -481.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000477 (E_RNA) where: Base-Base interactions energy: -347.619 where: short stacking energy: -134.376 Base-Backbone interact. energy: 0.138 local terms energy: -134.780192 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -416.713836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.713836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.713836 (E_RNA) where: Base-Base interactions energy: -289.170 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.541 local terms energy: -127.002686 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -155.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.013879 (E_RNA) where: Base-Base interactions energy: -75.833 where: short stacking energy: -41.098 Base-Backbone interact. energy: 3.214 local terms energy: -82.583267 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: 1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -546.148638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.148638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.148638 (E_RNA) where: Base-Base interactions energy: -386.098 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.041 local terms energy: -160.009983 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.801 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -540.154808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154808 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.509 local terms energy: -152.072315 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -500.151749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.151749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.151749 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.029 local terms energy: -146.728001 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -525.079664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.079664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.079664 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.170 local terms energy: -147.345115 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -503.443863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.443863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.443863 (E_RNA) where: Base-Base interactions energy: -353.118 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.179 local terms energy: -150.146199 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -498.587797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.587797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587797 (E_RNA) where: Base-Base interactions energy: -352.217 where: short stacking energy: -137.008 Base-Backbone interact. energy: -0.048 local terms energy: -146.322955 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -43.828 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -475.782916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.782916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.782916 (E_RNA) where: Base-Base interactions energy: -343.181 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.006 local terms energy: -132.596030 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -467.358628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.358628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.358628 (E_RNA) where: Base-Base interactions energy: -350.124 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.104 local terms energy: -118.741010 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -405.392077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.392077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.392077 (E_RNA) where: Base-Base interactions energy: -287.361 where: short stacking energy: -119.306 Base-Backbone interact. energy: 2.016 local terms energy: -120.046904 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -143.468860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.468860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.468860 (E_RNA) where: Base-Base interactions energy: -57.715 where: short stacking energy: -24.076 Base-Backbone interact. energy: -1.087 local terms energy: -84.667297 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.122 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: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -563.679142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679142 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.575 local terms energy: -155.325392 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -551.979872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979872 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.002 local terms energy: -158.043189 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -544.954568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954568 (E_RNA) where: Base-Base interactions energy: -384.456 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.079 local terms energy: -160.779983 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -491.647918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.647918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647918 (E_RNA) where: Base-Base interactions energy: -343.232 where: short stacking energy: -140.276 Base-Backbone interact. energy: 1.437 local terms energy: -149.853483 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -518.488339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.488339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.488339 (E_RNA) where: Base-Base interactions energy: -366.708 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.007 local terms energy: -152.916484 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -512.529347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.529347 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.486 local terms energy: -145.532630 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -482.628417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628417 (E_RNA) where: Base-Base interactions energy: -353.802 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.020 local terms energy: -128.806668 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -448.191724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.191724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.191724 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.141 local terms energy: -128.271758 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -411.877051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.877051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.877051 (E_RNA) where: Base-Base interactions energy: -285.674 where: short stacking energy: -113.603 Base-Backbone interact. energy: -0.287 local terms energy: -125.915760 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -127.456535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.456535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.456535 (E_RNA) where: Base-Base interactions energy: -41.133 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.438 local terms energy: -85.886253 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -558.377086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.377086 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.006 local terms energy: -168.639131 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -556.816621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.816621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.816621 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.002 local terms energy: -166.648825 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -542.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076968 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.026 local terms energy: -153.906565 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -515.918291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.918291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.918291 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.061 local terms energy: -149.441158 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -502.984523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.984523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984523 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -139.782 Base-Backbone interact. energy: -0.028 local terms energy: -145.101368 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -41.456 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -522.527531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527531 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.579 local terms energy: -156.573549 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -463.193386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.193386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.193386 (E_RNA) where: Base-Base interactions energy: -335.965 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.128 local terms energy: -127.100567 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -484.060409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.060409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.060409 (E_RNA) where: Base-Base interactions energy: -346.584 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.698 local terms energy: -136.778742 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -436.952876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.952876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.952876 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.101 local terms energy: -130.444391 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -38.827 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -118.239404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.239404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.239404 (E_RNA) where: Base-Base interactions energy: -33.948 where: short stacking energy: -22.526 Base-Backbone interact. energy: -1.070 local terms energy: -83.221255 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: 10.293 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: 498 Temperature: 0.900000 Total energy: -552.044290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.044290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044290 (E_RNA) where: Base-Base interactions energy: -386.959 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.000 local terms energy: -165.084476 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.494 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: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -550.447152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.447152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447152 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.131 local terms energy: -165.209524 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.992 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: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -539.178342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178342 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.009 local terms energy: -149.036634 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -531.381593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.381593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.381593 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.005 local terms energy: -158.840820 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -516.562513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.562513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562513 (E_RNA) where: Base-Base interactions energy: -364.182 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.415 local terms energy: -151.965707 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -522.930927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930927 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.032 local terms energy: -144.318779 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -494.825759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.825759 (E_RNA) where: Base-Base interactions energy: -358.611 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.038 local terms energy: -136.177168 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -463.182218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.182218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.182218 (E_RNA) where: Base-Base interactions energy: -333.020 where: short stacking energy: -129.797 Base-Backbone interact. energy: 1.103 local terms energy: -131.264873 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.385 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: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -459.433164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.433164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.433164 (E_RNA) where: Base-Base interactions energy: -333.830 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.016 local terms energy: -125.587365 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -145.040040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.040040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.040040 (E_RNA) where: Base-Base interactions energy: -73.353 where: short stacking energy: -45.011 Base-Backbone interact. energy: -0.613 local terms energy: -71.074000 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -544.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771171 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.279 local terms energy: -162.495032 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -547.237548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237548 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.004 local terms energy: -161.954922 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -545.202255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202255 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.041 local terms energy: -157.877262 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -526.239778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.239778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.239778 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -152.060 Base-Backbone interact. energy: 0.133 local terms energy: -143.752281 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -42.902 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: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -524.858405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.858405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858405 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.007 local terms energy: -148.491460 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -535.307032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.307032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.307032 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.256 local terms energy: -157.722143 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -513.030608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.030608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.030608 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.168 local terms energy: -141.206644 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -475.172413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.172413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.172413 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.048 local terms energy: -140.233129 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -44.340 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: 499 Temperature: 1.300000 Total energy: -446.155976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.155976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.155976 (E_RNA) where: Base-Base interactions energy: -329.969 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.409 local terms energy: -115.777968 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.406 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: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -136.045611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.045611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.045611 (E_RNA) where: Base-Base interactions energy: -57.734 where: short stacking energy: -46.396 Base-Backbone interact. energy: 0.367 local terms energy: -78.678855 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -553.543251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.543251 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.010 local terms energy: -157.914233 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -547.792461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.792461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.792461 (E_RNA) where: Base-Base interactions energy: -387.099 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.001 local terms energy: -160.692634 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -535.280740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.280740 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.043 local terms energy: -152.764890 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -532.988980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.988980 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.003 local terms energy: -154.882687 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -527.623952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.623952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.623952 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.582 local terms energy: -150.774287 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.158 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: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -513.180076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.180076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.180076 (E_RNA) where: Base-Base interactions energy: -375.745 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.014 local terms energy: -137.421290 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -478.804067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.804067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.804067 (E_RNA) where: Base-Base interactions energy: -337.866 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.153 local terms energy: -141.289496 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -480.852815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.852815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.852815 (E_RNA) where: Base-Base interactions energy: -348.062 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.290 local terms energy: -132.500965 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -40.034 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: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -424.310669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.310669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.310669 (E_RNA) where: Base-Base interactions energy: -301.636 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.418 local terms energy: -122.256440 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -147.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.137323 (E_RNA) where: Base-Base interactions energy: -66.999 where: short stacking energy: -37.704 Base-Backbone interact. energy: -0.402 local terms energy: -79.735802 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -555.516643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516643 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.001 local terms energy: -170.931107 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.605 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: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -547.903821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903821 (E_RNA) where: Base-Base interactions energy: -381.359 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.012 local terms energy: -166.532197 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -542.954420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954420 (E_RNA) where: Base-Base interactions energy: -385.968 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.001 local terms energy: -158.560450 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -528.287056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287056 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.259 local terms energy: -150.628430 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -530.692500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.692500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692500 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.018 local terms energy: -144.334001 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -489.273290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.273290 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.468 local terms energy: -136.160946 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.510 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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -476.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.792964 (E_RNA) where: Base-Base interactions energy: -341.637 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.207 local terms energy: -134.949088 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -39.640 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: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -454.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.868947 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.126 local terms energy: -125.580891 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -36.135 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: 501 Temperature: 1.300000 Total energy: -419.462889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.462889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.462889 (E_RNA) where: Base-Base interactions energy: -290.629 where: short stacking energy: -120.089 Base-Backbone interact. energy: -0.339 local terms energy: -128.640299 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -134.884474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.884474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.884474 (E_RNA) where: Base-Base interactions energy: -51.579 where: short stacking energy: -28.201 Base-Backbone interact. energy: -0.840 local terms energy: -82.465068 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: 5.373 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18361061 moves confirmed later: 19733662 all moves confirmed: 38094723 percent of confirmed moves: 4.761840 current total energy: -535.539831 recalc. total energy: -535.539831 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19133290 moves confirmed later: 20669854 all moves confirmed: 39803144 percent of confirmed moves: 4.975393 current total energy: -492.944291 recalc. total energy: -492.944291 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24467712 moves confirmed later: 27825237 all moves confirmed: 52292949 percent of confirmed moves: 6.536619 current total energy: -463.010943 recalc. total energy: -463.010943 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19209246 moves confirmed later: 20921560 all moves confirmed: 40130806 percent of confirmed moves: 5.016351 current total energy: -490.145242 recalc. total energy: -490.145242 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 25884611 moves confirmed later: 29583402 all moves confirmed: 55468013 percent of confirmed moves: 6.933502 current total energy: -470.347871 recalc. total energy: -470.347871 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 22850078 moves confirmed later: 25656142 all moves confirmed: 48506220 percent of confirmed moves: 6.063277 current total energy: -416.786875 recalc. total energy: -416.786875 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 41303567 moves confirmed later: 49468327 all moves confirmed: 90771894 percent of confirmed moves: 11.346487 current total energy: -428.705916 recalc. total energy: -428.705916 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18082697 moves confirmed later: 19364668 all moves confirmed: 37447365 percent of confirmed moves: 4.680921 current total energy: -391.312291 recalc. total energy: -391.312291 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 20984786 moves confirmed later: 23221619 all moves confirmed: 44206405 percent of confirmed moves: 5.525801 current total energy: -344.717931 recalc. total energy: -344.717931 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 50626105 moves confirmed later: 61428464 all moves confirmed: 112054569 percent of confirmed moves: 14.006821 current total energy: -27.215228 recalc. total energy: -27.215228 out arg RESULTS//1/siRNA_1_ILR2-2ae35393_01 Time of doing 8000000 iterations: 3409.042 seconds