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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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/Test-37ccee35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-37ccee35/inputs/seq.fa: 1 curr_seq: _AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGCUACGGAUCGGCUAUGGCUAGCUAGGCUAUGCUAGGCUAGCUAGGCUAUGCGAUCGGAUCGGCUAUGGCUAGCUAGGCUAGC 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 86 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: 435 n_atoms_counter: 435 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 86.000000 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: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 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: 1 Temperature: 0.950000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -348.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639646 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.000 local terms energy: -334.986202 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -38.223 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -470.446310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.446310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.446310 (E_RNA) where: Base-Base interactions energy: -216.810 where: short stacking energy: -211.529 Base-Backbone interact. energy: 0.775 local terms energy: -254.411287 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -462.987229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.987229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.987229 (E_RNA) where: Base-Base interactions energy: -220.241 where: short stacking energy: -220.241 Base-Backbone interact. energy: -0.125 local terms energy: -242.620840 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -456.333259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.333259 (E_RNA) where: Base-Base interactions energy: -203.720 where: short stacking energy: -203.720 Base-Backbone interact. energy: -0.634 local terms energy: -251.979667 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -387.914373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.914373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914373 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.159 local terms energy: -213.692900 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -444.605403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.605403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.605403 (E_RNA) where: Base-Base interactions energy: -228.761 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.785 local terms energy: -215.059891 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -348.502323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.502323 (E_RNA) where: Base-Base interactions energy: -14.144 where: short stacking energy: -14.144 Base-Backbone interact. energy: -0.000 local terms energy: -334.357892 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -77.828 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -72.155 tors. eta vs tors. theta energy: -38.377 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -354.093391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.093391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.093391 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -36.668 Base-Backbone interact. energy: -0.000 local terms energy: -317.425111 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -349.181332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.181332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.181332 (E_RNA) where: Base-Base interactions energy: -17.589 where: short stacking energy: -17.589 Base-Backbone interact. energy: -0.000 local terms energy: -331.592063 where: bonds (distance) C4'-P energy: -82.103 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -71.751 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -349.532640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.532640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.532640 (E_RNA) where: Base-Base interactions energy: -18.674 where: short stacking energy: -18.674 Base-Backbone interact. energy: -0.000 local terms energy: -330.858144 where: bonds (distance) C4'-P energy: -82.103 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -71.714 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -349.429297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.429297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.429297 (E_RNA) where: Base-Base interactions energy: -18.668 where: short stacking energy: -18.668 Base-Backbone interact. energy: -0.000 local terms energy: -330.760827 where: bonds (distance) C4'-P energy: -82.103 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -71.714 tors. eta vs tors. theta energy: -38.018 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -491.590350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.590350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.590350 (E_RNA) where: Base-Base interactions energy: -241.641 where: short stacking energy: -211.947 Base-Backbone interact. energy: -0.469 local terms energy: -249.480413 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -468.661136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661136 (E_RNA) where: Base-Base interactions energy: -211.681 where: short stacking energy: -195.359 Base-Backbone interact. energy: -0.407 local terms energy: -256.572811 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -473.431684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.431684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.431684 (E_RNA) where: Base-Base interactions energy: -239.302 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.629 local terms energy: -233.500597 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -497.601404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.601404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.601404 (E_RNA) where: Base-Base interactions energy: -282.156 where: short stacking energy: -161.929 Base-Backbone interact. energy: -2.031 local terms energy: -213.414273 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -430.161764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.161764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.161764 (E_RNA) where: Base-Base interactions energy: -219.228 where: short stacking energy: -158.283 Base-Backbone interact. energy: 1.991 local terms energy: -212.924810 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -28.021 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -311.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.334461 (E_RNA) where: Base-Base interactions energy: -116.570 where: short stacking energy: -108.134 Base-Backbone interact. energy: -1.891 local terms energy: -192.873651 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -371.601271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601271 (E_RNA) where: Base-Base interactions energy: -175.196 where: short stacking energy: -134.271 Base-Backbone interact. energy: 0.179 local terms energy: -196.583834 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -361.701059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.701059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.701059 (E_RNA) where: Base-Base interactions energy: -170.235 where: short stacking energy: -116.915 Base-Backbone interact. energy: -0.917 local terms energy: -190.548701 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -292.248950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.248950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.248950 (E_RNA) where: Base-Base interactions energy: -134.109 where: short stacking energy: -92.953 Base-Backbone interact. energy: 0.063 local terms energy: -158.203129 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -24.993 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -240.895440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.895440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.895440 (E_RNA) where: Base-Base interactions energy: -81.476 where: short stacking energy: -75.364 Base-Backbone interact. energy: 0.176 local terms energy: -159.595272 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: 8.670 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -571.024036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024036 (E_RNA) where: Base-Base interactions energy: -312.111 where: short stacking energy: -185.304 Base-Backbone interact. energy: -1.136 local terms energy: -257.776859 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -35.731 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -525.579877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.579877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.579877 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -208.917 Base-Backbone interact. energy: 0.694 local terms energy: -270.836466 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -609.590860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.590860 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -195.919 Base-Backbone interact. energy: 1.391 local terms energy: -234.591261 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -38.643 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -424.154976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.154976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154976 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.337 local terms energy: -217.762855 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -31.938 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -480.524624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.524624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.524624 (E_RNA) where: Base-Base interactions energy: -263.019 where: short stacking energy: -177.698 Base-Backbone interact. energy: -0.590 local terms energy: -216.915405 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -461.681144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.681144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.681144 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.531 local terms energy: -186.887844 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -17.306 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -392.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.811371 (E_RNA) where: Base-Base interactions energy: -208.876 where: short stacking energy: -129.040 Base-Backbone interact. energy: -1.852 local terms energy: -182.083756 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.748146 (E_RNA) where: Base-Base interactions energy: -146.169 where: short stacking energy: -112.056 Base-Backbone interact. energy: -1.359 local terms energy: -180.220283 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -38.896 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -275.452152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.452152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.452152 (E_RNA) where: Base-Base interactions energy: -113.204 where: short stacking energy: -107.159 Base-Backbone interact. energy: -2.124 local terms energy: -160.124711 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -10.335 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -312.078113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.078113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.078113 (E_RNA) where: Base-Base interactions energy: -162.682 where: short stacking energy: -97.356 Base-Backbone interact. energy: -3.868 local terms energy: -145.528490 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -663.428438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.428438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.428438 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -226.196 Base-Backbone interact. energy: -0.369 local terms energy: -268.261173 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -58.406 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -698.271372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.271372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.271372 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -219.289 Base-Backbone interact. energy: -1.037 local terms energy: -262.264200 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -563.660934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660934 (E_RNA) where: Base-Base interactions energy: -336.332 where: short stacking energy: -210.543 Base-Backbone interact. energy: -0.986 local terms energy: -226.342829 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -20.741 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -541.168058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.168058 (E_RNA) where: Base-Base interactions energy: -322.113 where: short stacking energy: -168.905 Base-Backbone interact. energy: 0.670 local terms energy: -219.725411 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -39.337 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -389.705976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.705976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705976 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -124.446 Base-Backbone interact. energy: -1.980 local terms energy: -203.514004 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -18.232 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -463.016755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.016755 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.403 local terms energy: -189.193107 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.443040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.443040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.443040 (E_RNA) where: Base-Base interactions energy: -204.124 where: short stacking energy: -128.019 Base-Backbone interact. energy: 1.361 local terms energy: -193.679940 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -354.916298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.916298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.916298 (E_RNA) where: Base-Base interactions energy: -194.846 where: short stacking energy: -111.717 Base-Backbone interact. energy: -1.044 local terms energy: -159.025852 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -399.029494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.029494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.029494 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -123.060 Base-Backbone interact. energy: -1.035 local terms energy: -166.563692 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -309.557495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.557495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.557495 (E_RNA) where: Base-Base interactions energy: -152.092 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.564 local terms energy: -156.901377 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: 6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -704.690346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.690346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.690346 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -227.562 Base-Backbone interact. energy: 0.180 local terms energy: -262.662595 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -650.513493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.513493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.513493 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -203.325 Base-Backbone interact. energy: -1.624 local terms energy: -249.164712 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -39.978 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -586.686965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686965 (E_RNA) where: Base-Base interactions energy: -335.567 where: short stacking energy: -198.183 Base-Backbone interact. energy: -1.323 local terms energy: -249.796884 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -613.415266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.415266 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -205.657 Base-Backbone interact. energy: -1.958 local terms energy: -231.826590 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -533.679997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.679997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679997 (E_RNA) where: Base-Base interactions energy: -331.785 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.941 local terms energy: -200.953788 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -408.842471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.842471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.842471 (E_RNA) where: Base-Base interactions energy: -213.447 where: short stacking energy: -144.429 Base-Backbone interact. energy: -1.350 local terms energy: -194.045633 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -436.190774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.190774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.190774 (E_RNA) where: Base-Base interactions energy: -239.458 where: short stacking energy: -115.163 Base-Backbone interact. energy: -2.383 local terms energy: -194.349933 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -424.329651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.329651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.329651 (E_RNA) where: Base-Base interactions energy: -245.345 where: short stacking energy: -150.885 Base-Backbone interact. energy: -1.794 local terms energy: -177.191208 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -425.913505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.913505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.913505 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -143.630 Base-Backbone interact. energy: 1.733 local terms energy: -187.960926 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -380.606117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.606117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.606117 (E_RNA) where: Base-Base interactions energy: -224.954 where: short stacking energy: -114.135 Base-Backbone interact. energy: 0.493 local terms energy: -156.144724 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -0.986 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -727.116406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.116406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.116406 (E_RNA) where: Base-Base interactions energy: -460.306 where: short stacking energy: -242.021 Base-Backbone interact. energy: 0.222 local terms energy: -267.032235 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -673.042307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.042307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.042307 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -208.901 Base-Backbone interact. energy: -0.328 local terms energy: -258.064279 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -656.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.311631 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -211.860 Base-Backbone interact. energy: -1.232 local terms energy: -240.783879 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -608.512540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.512540 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -203.369 Base-Backbone interact. energy: 0.636 local terms energy: -236.418808 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -57.511 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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -547.276301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276301 (E_RNA) where: Base-Base interactions energy: -330.847 where: short stacking energy: -182.304 Base-Backbone interact. energy: -1.496 local terms energy: -214.933843 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -36.786 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: 7 Temperature: 1.150000 Total energy: -460.277158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.277158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.277158 (E_RNA) where: Base-Base interactions energy: -263.105 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.684 local terms energy: -196.488234 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -374.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.377930 (E_RNA) where: Base-Base interactions energy: -207.615 where: short stacking energy: -132.748 Base-Backbone interact. energy: 2.015 local terms energy: -168.777746 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -7.572 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: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -421.464673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.464673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.464673 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -124.807 Base-Backbone interact. energy: -1.489 local terms energy: -186.640348 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -380.250901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.250901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.250901 (E_RNA) where: Base-Base interactions energy: -216.950 where: short stacking energy: -97.507 Base-Backbone interact. energy: -0.768 local terms energy: -162.532758 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -360.600573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.600573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.600573 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -103.921 Base-Backbone interact. energy: -0.427 local terms energy: -169.691143 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -712.132357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.132357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.132357 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -246.913 Base-Backbone interact. energy: -1.901 local terms energy: -277.088377 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -697.771899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.771899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.771899 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -211.817 Base-Backbone interact. energy: -2.044 local terms energy: -252.797888 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -52.414 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -637.289429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.289429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.289429 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.288 local terms energy: -248.728054 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -672.493603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.493603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.493603 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -219.119 Base-Backbone interact. energy: -2.859 local terms energy: -256.289031 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -39.346 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -554.415194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415194 (E_RNA) where: Base-Base interactions energy: -349.544 where: short stacking energy: -175.152 Base-Backbone interact. energy: 1.263 local terms energy: -206.133921 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -500.255033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.255033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255033 (E_RNA) where: Base-Base interactions energy: -319.038 where: short stacking energy: -168.419 Base-Backbone interact. energy: 0.945 local terms energy: -182.161434 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -472.127350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.127350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.127350 (E_RNA) where: Base-Base interactions energy: -270.612 where: short stacking energy: -154.877 Base-Backbone interact. energy: -1.123 local terms energy: -200.392397 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -385.671143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.671143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.671143 (E_RNA) where: Base-Base interactions energy: -202.743 where: short stacking energy: -102.270 Base-Backbone interact. energy: -1.789 local terms energy: -181.138716 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -6.954 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -391.589915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.589915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.589915 (E_RNA) where: Base-Base interactions energy: -213.640 where: short stacking energy: -114.420 Base-Backbone interact. energy: 1.384 local terms energy: -179.334720 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -306.148860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.148860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.148860 (E_RNA) where: Base-Base interactions energy: -142.498 where: short stacking energy: -82.785 Base-Backbone interact. energy: 3.679 local terms energy: -167.329865 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: 0.256 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -759.878227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.878227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.878227 (E_RNA) where: Base-Base interactions energy: -481.569 where: short stacking energy: -247.707 Base-Backbone interact. energy: -0.529 local terms energy: -277.780156 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -728.512213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.512213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.512213 (E_RNA) where: Base-Base interactions energy: -468.173 where: short stacking energy: -218.047 Base-Backbone interact. energy: -3.602 local terms energy: -256.737125 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -648.207828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.207828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.207828 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -217.031 Base-Backbone interact. energy: -0.661 local terms energy: -233.359268 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -641.561567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.561567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.561567 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -192.919 Base-Backbone interact. energy: -1.109 local terms energy: -243.756782 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -574.854405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854405 (E_RNA) where: Base-Base interactions energy: -341.414 where: short stacking energy: -175.491 Base-Backbone interact. energy: -1.022 local terms energy: -232.419299 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -39.177 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -557.271925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271925 (E_RNA) where: Base-Base interactions energy: -346.611 where: short stacking energy: -198.952 Base-Backbone interact. energy: -0.783 local terms energy: -209.878161 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -28.742 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -510.838839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.838839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.838839 (E_RNA) where: Base-Base interactions energy: -282.373 where: short stacking energy: -160.317 Base-Backbone interact. energy: 1.130 local terms energy: -229.596276 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -32.805 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -497.487925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.487925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.487925 (E_RNA) where: Base-Base interactions energy: -317.389 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.794 local terms energy: -179.305243 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -20.976 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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -327.864412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.864412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.864412 (E_RNA) where: Base-Base interactions energy: -154.754 where: short stacking energy: -103.383 Base-Backbone interact. energy: -2.442 local terms energy: -170.668433 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -325.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.813608 (E_RNA) where: Base-Base interactions energy: -171.372 where: short stacking energy: -118.103 Base-Backbone interact. energy: 3.415 local terms energy: -157.856116 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -18.657 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: 10 Temperature: 0.900000 Total energy: -773.848941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.848941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.848941 (E_RNA) where: Base-Base interactions energy: -517.043 where: short stacking energy: -243.691 Base-Backbone interact. energy: -0.921 local terms energy: -255.885411 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -729.274557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.274557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.274557 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -217.639 Base-Backbone interact. energy: -0.985 local terms energy: -252.868711 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -37.565 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -634.200373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.200373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.200373 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -205.056 Base-Backbone interact. energy: 1.623 local terms energy: -250.110638 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -663.367183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.367183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.367183 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -205.826 Base-Backbone interact. energy: -0.708 local terms energy: -232.000033 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -42.530 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -630.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.570360 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -204.653 Base-Backbone interact. energy: 2.235 local terms energy: -245.669605 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -582.705422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705422 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -181.421 Base-Backbone interact. energy: -0.700 local terms energy: -219.104802 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -612.142393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142393 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -199.066 Base-Backbone interact. energy: 2.489 local terms energy: -224.649569 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -500.598709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.598709 (E_RNA) where: Base-Base interactions energy: -291.049 where: short stacking energy: -164.667 Base-Backbone interact. energy: 1.632 local terms energy: -211.181809 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -351.347122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347122 (E_RNA) where: Base-Base interactions energy: -198.309 where: short stacking energy: -119.405 Base-Backbone interact. energy: 2.627 local terms energy: -155.665625 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -306.502703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.502703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.502703 (E_RNA) where: Base-Base interactions energy: -157.742 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.858 local terms energy: -147.903311 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -15.056 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -762.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.796749 (E_RNA) where: Base-Base interactions energy: -485.408 where: short stacking energy: -225.881 Base-Backbone interact. energy: -1.301 local terms energy: -276.087671 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -58.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -797.148931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.148931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.148931 (E_RNA) where: Base-Base interactions energy: -550.588 where: short stacking energy: -223.852 Base-Backbone interact. energy: -0.989 local terms energy: -245.572082 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -653.046979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.046979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.046979 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -180.227 Base-Backbone interact. energy: -2.512 local terms energy: -232.377724 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -38.648 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: 11 Temperature: 1.050000 Total energy: -738.023488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.023488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.023488 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -248.708 Base-Backbone interact. energy: -2.116 local terms energy: -246.344126 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -63.434 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: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -614.790891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.790891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.790891 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -186.535 Base-Backbone interact. energy: -1.142 local terms energy: -238.077863 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -52.902 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -563.148869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.148869 (E_RNA) where: Base-Base interactions energy: -346.455 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.045 local terms energy: -216.649020 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -31.842 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -560.544297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.544297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.544297 (E_RNA) where: Base-Base interactions energy: -337.903 where: short stacking energy: -169.144 Base-Backbone interact. energy: -1.969 local terms energy: -220.672199 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -492.761772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.761772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.761772 (E_RNA) where: Base-Base interactions energy: -291.383 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.826 local terms energy: -200.552550 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -28.955 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: 11 Temperature: 1.300000 Total energy: -345.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.230737 (E_RNA) where: Base-Base interactions energy: -176.215 where: short stacking energy: -111.352 Base-Backbone interact. energy: 3.078 local terms energy: -172.094480 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -280.385501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.385501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.385501 (E_RNA) where: Base-Base interactions energy: -138.615 where: short stacking energy: -95.141 Base-Backbone interact. energy: -2.424 local terms energy: -139.346174 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -5.340 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -842.808274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.808274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.808274 (E_RNA) where: Base-Base interactions energy: -579.407 where: short stacking energy: -239.394 Base-Backbone interact. energy: 0.210 local terms energy: -263.611403 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -70.792 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -775.839957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.839957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.839957 (E_RNA) where: Base-Base interactions energy: -500.140 where: short stacking energy: -225.813 Base-Backbone interact. energy: -0.866 local terms energy: -274.833831 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -65.495 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: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -755.388054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.388054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.388054 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -236.074 Base-Backbone interact. energy: -0.462 local terms energy: -274.008282 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -66.455 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -676.602712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.602712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.602712 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -188.022 Base-Backbone interact. energy: -0.767 local terms energy: -246.874383 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -599.748714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.748714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748714 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -199.402 Base-Backbone interact. energy: -0.269 local terms energy: -221.982927 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -578.983696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983696 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -177.776 Base-Backbone interact. energy: 0.089 local terms energy: -227.458835 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -32.961 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -604.508364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508364 (E_RNA) where: Base-Base interactions energy: -376.163 where: short stacking energy: -185.603 Base-Backbone interact. energy: -2.792 local terms energy: -225.553798 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -585.833917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833917 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -181.733 Base-Backbone interact. energy: -1.867 local terms energy: -218.049849 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -46.728 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -390.416753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.416753 (E_RNA) where: Base-Base interactions energy: -217.596 where: short stacking energy: -117.879 Base-Backbone interact. energy: 0.155 local terms energy: -172.974928 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -235.076304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.076304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.076304 (E_RNA) where: Base-Base interactions energy: -78.956 where: short stacking energy: -74.447 Base-Backbone interact. energy: -0.341 local terms energy: -155.779776 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: 6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -855.662120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.662120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.662120 (E_RNA) where: Base-Base interactions energy: -597.311 where: short stacking energy: -234.484 Base-Backbone interact. energy: -1.281 local terms energy: -257.070054 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -761.983533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.983533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.983533 (E_RNA) where: Base-Base interactions energy: -506.609 where: short stacking energy: -230.421 Base-Backbone interact. energy: -0.376 local terms energy: -254.997994 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -797.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.356945 (E_RNA) where: Base-Base interactions energy: -539.094 where: short stacking energy: -243.891 Base-Backbone interact. energy: -2.236 local terms energy: -256.026822 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -58.285 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -707.754116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.754116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.754116 (E_RNA) where: Base-Base interactions energy: -467.111 where: short stacking energy: -212.179 Base-Backbone interact. energy: -1.767 local terms energy: -238.876000 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -39.529 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: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -553.618965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.618965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618965 (E_RNA) where: Base-Base interactions energy: -332.336 where: short stacking energy: -180.166 Base-Backbone interact. energy: -3.681 local terms energy: -217.602264 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -567.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.502895 (E_RNA) where: Base-Base interactions energy: -363.138 where: short stacking energy: -180.407 Base-Backbone interact. energy: -0.910 local terms energy: -203.455509 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -612.752947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.752947 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -167.330 Base-Backbone interact. energy: 0.290 local terms energy: -208.035110 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -575.644748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644748 (E_RNA) where: Base-Base interactions energy: -362.337 where: short stacking energy: -180.309 Base-Backbone interact. energy: 1.616 local terms energy: -214.923084 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -411.149905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.149905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.149905 (E_RNA) where: Base-Base interactions energy: -239.511 where: short stacking energy: -114.936 Base-Backbone interact. energy: 0.498 local terms energy: -172.136081 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -307.107445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.107445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.107445 (E_RNA) where: Base-Base interactions energy: -129.430 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.061 local terms energy: -177.616596 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -3.693 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: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -883.680491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.680491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.680491 (E_RNA) where: Base-Base interactions energy: -599.600 where: short stacking energy: -249.459 Base-Backbone interact. energy: -1.749 local terms energy: -282.331363 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -72.002 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -753.789477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.789477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.789477 (E_RNA) where: Base-Base interactions energy: -479.214 where: short stacking energy: -232.845 Base-Backbone interact. energy: 0.546 local terms energy: -275.122070 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -69.524 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -809.475857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.475857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.475857 (E_RNA) where: Base-Base interactions energy: -535.820 where: short stacking energy: -232.916 Base-Backbone interact. energy: 0.177 local terms energy: -273.832764 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -53.498 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -684.570663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.570663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.570663 (E_RNA) where: Base-Base interactions energy: -450.212 where: short stacking energy: -189.812 Base-Backbone interact. energy: -0.093 local terms energy: -234.265494 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -558.478491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478491 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -181.106 Base-Backbone interact. energy: 1.221 local terms energy: -242.047195 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -36.534 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -506.929624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.929624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.929624 (E_RNA) where: Base-Base interactions energy: -290.788 where: short stacking energy: -158.972 Base-Backbone interact. energy: -1.283 local terms energy: -214.858587 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -26.706 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -633.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.207758 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -186.840 Base-Backbone interact. energy: -0.679 local terms energy: -212.454985 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -29.100 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -565.782413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.782413 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -191.303 Base-Backbone interact. energy: -0.664 local terms energy: -181.223429 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -41.384 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: 14 Temperature: 1.300000 Total energy: -403.248223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.248223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.248223 (E_RNA) where: Base-Base interactions energy: -230.374 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.805 local terms energy: -172.069461 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -10.795 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: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -318.921299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.921299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.921299 (E_RNA) where: Base-Base interactions energy: -173.258 where: short stacking energy: -108.802 Base-Backbone interact. energy: -2.175 local terms energy: -143.489191 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -0.547 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -862.127099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.127099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.127099 (E_RNA) where: Base-Base interactions energy: -591.406 where: short stacking energy: -250.186 Base-Backbone interact. energy: -1.060 local terms energy: -269.660662 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -856.826409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.826409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.826409 (E_RNA) where: Base-Base interactions energy: -569.809 where: short stacking energy: -248.833 Base-Backbone interact. energy: -2.083 local terms energy: -284.933780 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -68.131 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -741.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.235659 (E_RNA) where: Base-Base interactions energy: -480.784 where: short stacking energy: -239.790 Base-Backbone interact. energy: -0.882 local terms energy: -259.569545 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -61.865 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: 15 Temperature: 1.050000 Total energy: -681.153395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.153395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.153395 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -196.868 Base-Backbone interact. energy: -3.207 local terms energy: -235.463900 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -605.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328970 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -188.700 Base-Backbone interact. energy: -1.580 local terms energy: -222.980791 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -781.215107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.215107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.215107 (E_RNA) where: Base-Base interactions energy: -532.875 where: short stacking energy: -238.675 Base-Backbone interact. energy: -1.405 local terms energy: -246.935965 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -60.264 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -460.262903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262903 (E_RNA) where: Base-Base interactions energy: -252.440 where: short stacking energy: -129.116 Base-Backbone interact. energy: -1.247 local terms energy: -206.575607 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -577.958969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.958969 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -185.449 Base-Backbone interact. energy: -1.737 local terms energy: -228.011252 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -400.537916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.537916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.537916 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.605 local terms energy: -196.710741 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -17.451 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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -250.206691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.206691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.206691 (E_RNA) where: Base-Base interactions energy: -88.137 where: short stacking energy: -82.743 Base-Backbone interact. energy: 0.823 local terms energy: -162.893070 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -878.322365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.322365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.322365 (E_RNA) where: Base-Base interactions energy: -601.008 where: short stacking energy: -260.672 Base-Backbone interact. energy: -0.170 local terms energy: -277.144384 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -849.058727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.058727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.058727 (E_RNA) where: Base-Base interactions energy: -584.683 where: short stacking energy: -255.266 Base-Backbone interact. energy: -2.282 local terms energy: -262.093770 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -61.045 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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -762.068030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.068030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.068030 (E_RNA) where: Base-Base interactions energy: -527.922 where: short stacking energy: -224.153 Base-Backbone interact. energy: 4.330 local terms energy: -238.475854 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -56.869 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -666.433510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.433510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.433510 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -202.159 Base-Backbone interact. energy: -0.487 local terms energy: -222.162536 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -799.678472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.678472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.678472 (E_RNA) where: Base-Base interactions energy: -529.467 where: short stacking energy: -232.156 Base-Backbone interact. energy: -1.641 local terms energy: -268.570345 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -604.704195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704195 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -192.092 Base-Backbone interact. energy: -1.582 local terms energy: -225.391739 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -36.211 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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -542.582212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.582212 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.615 local terms energy: -219.891673 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -445.772390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.772390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.772390 (E_RNA) where: Base-Base interactions energy: -266.950 where: short stacking energy: -128.868 Base-Backbone interact. energy: -0.675 local terms energy: -178.146792 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -393.281064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.281064 (E_RNA) where: Base-Base interactions energy: -214.471 where: short stacking energy: -114.901 Base-Backbone interact. energy: 1.298 local terms energy: -180.107990 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -320.396189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.396189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.396189 (E_RNA) where: Base-Base interactions energy: -160.605 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.946 local terms energy: -158.844747 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -12.304 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -858.559120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.559120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.559120 (E_RNA) where: Base-Base interactions energy: -577.757 where: short stacking energy: -250.681 Base-Backbone interact. energy: -1.874 local terms energy: -278.927880 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -69.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -835.143289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.143289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.143289 (E_RNA) where: Base-Base interactions energy: -571.419 where: short stacking energy: -245.250 Base-Backbone interact. energy: 3.047 local terms energy: -266.771602 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -59.056 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -770.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.565087 (E_RNA) where: Base-Base interactions energy: -498.939 where: short stacking energy: -229.966 Base-Backbone interact. energy: -1.330 local terms energy: -270.296731 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -841.290844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.290844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.290844 (E_RNA) where: Base-Base interactions energy: -594.847 where: short stacking energy: -253.188 Base-Backbone interact. energy: -2.371 local terms energy: -244.073279 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -70.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -665.979220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.979220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.979220 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -196.069 Base-Backbone interact. energy: -1.451 local terms energy: -231.594478 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -32.690 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -597.139748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.139748 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -181.694 Base-Backbone interact. energy: -0.810 local terms energy: -229.807309 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -38.795 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -588.803438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803438 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -191.252 Base-Backbone interact. energy: -0.234 local terms energy: -205.851894 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -442.342745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.342745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.342745 (E_RNA) where: Base-Base interactions energy: -273.507 where: short stacking energy: -150.460 Base-Backbone interact. energy: -1.501 local terms energy: -167.335430 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -391.087140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.087140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.087140 (E_RNA) where: Base-Base interactions energy: -208.077 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.703 local terms energy: -182.306742 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -282.883807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.883807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.883807 (E_RNA) where: Base-Base interactions energy: -113.198 where: short stacking energy: -73.144 Base-Backbone interact. energy: 0.246 local terms energy: -169.931543 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -871.946618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.946618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.946618 (E_RNA) where: Base-Base interactions energy: -587.581 where: short stacking energy: -255.640 Base-Backbone interact. energy: -0.222 local terms energy: -284.143958 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -74.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -828.873464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.873464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.873464 (E_RNA) where: Base-Base interactions energy: -565.554 where: short stacking energy: -276.216 Base-Backbone interact. energy: -0.094 local terms energy: -263.224985 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -862.364100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.364100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.364100 (E_RNA) where: Base-Base interactions energy: -593.097 where: short stacking energy: -253.425 Base-Backbone interact. energy: -1.005 local terms energy: -268.261607 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -715.324292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.324292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.324292 (E_RNA) where: Base-Base interactions energy: -464.298 where: short stacking energy: -223.080 Base-Backbone interact. energy: -0.457 local terms energy: -250.569463 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -643.422349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.422349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.422349 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -188.964 Base-Backbone interact. energy: -1.595 local terms energy: -223.975697 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -41.493 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -620.576592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.576592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.576592 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.926 local terms energy: -220.721144 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -635.673309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.673309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.673309 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -195.571 Base-Backbone interact. energy: 0.467 local terms energy: -217.145013 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -466.266540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.266540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266540 (E_RNA) where: Base-Base interactions energy: -297.359 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.474 local terms energy: -168.433149 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -24.976 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -379.058662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058662 (E_RNA) where: Base-Base interactions energy: -207.632 where: short stacking energy: -132.551 Base-Backbone interact. energy: 0.255 local terms energy: -171.680986 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -12.773 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -259.906223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.906223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.906223 (E_RNA) where: Base-Base interactions energy: -102.628 where: short stacking energy: -82.849 Base-Backbone interact. energy: 0.748 local terms energy: -158.025950 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: 7.882 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: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -849.068185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.068185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.068185 (E_RNA) where: Base-Base interactions energy: -566.544 where: short stacking energy: -259.482 Base-Backbone interact. energy: -1.205 local terms energy: -281.319382 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -66.848 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -910.139095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.139095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.139095 (E_RNA) where: Base-Base interactions energy: -633.479 where: short stacking energy: -293.083 Base-Backbone interact. energy: -0.664 local terms energy: -275.996445 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -78.275 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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -813.424886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.424886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.424886 (E_RNA) where: Base-Base interactions energy: -548.458 where: short stacking energy: -251.696 Base-Backbone interact. energy: -1.736 local terms energy: -263.230860 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -729.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.511044 (E_RNA) where: Base-Base interactions energy: -486.531 where: short stacking energy: -220.799 Base-Backbone interact. energy: -0.396 local terms energy: -242.583535 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -633.911360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.911360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.911360 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -200.630 Base-Backbone interact. energy: -2.595 local terms energy: -207.616040 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -32.581 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -596.946813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.946813 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.687 local terms energy: -222.887936 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -36.735 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: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -572.694869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694869 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -170.163 Base-Backbone interact. energy: -1.054 local terms energy: -197.428046 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -464.095585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.095585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.095585 (E_RNA) where: Base-Base interactions energy: -278.200 where: short stacking energy: -131.563 Base-Backbone interact. energy: -2.461 local terms energy: -183.434475 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -383.819120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.819120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.819120 (E_RNA) where: Base-Base interactions energy: -196.607 where: short stacking energy: -107.308 Base-Backbone interact. energy: -0.857 local terms energy: -186.355088 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -18.237 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -283.392531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392531 (E_RNA) where: Base-Base interactions energy: -139.733 where: short stacking energy: -88.684 Base-Backbone interact. energy: -1.803 local terms energy: -141.856872 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -947.663454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.663454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.663454 (E_RNA) where: Base-Base interactions energy: -640.209 where: short stacking energy: -294.600 Base-Backbone interact. energy: -2.559 local terms energy: -304.895290 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -83.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -835.597274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.597274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.597274 (E_RNA) where: Base-Base interactions energy: -572.091 where: short stacking energy: -254.077 Base-Backbone interact. energy: 0.549 local terms energy: -264.055634 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -71.450 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: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -795.930637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.930637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.930637 (E_RNA) where: Base-Base interactions energy: -536.977 where: short stacking energy: -234.450 Base-Backbone interact. energy: -1.171 local terms energy: -257.782142 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -723.390331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.390331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.390331 (E_RNA) where: Base-Base interactions energy: -463.412 where: short stacking energy: -221.885 Base-Backbone interact. energy: 0.754 local terms energy: -260.732366 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -57.826 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -643.985020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.985020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.985020 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -194.434 Base-Backbone interact. energy: -0.327 local terms energy: -235.950620 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -34.877 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -609.959157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959157 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -191.611 Base-Backbone interact. energy: -1.876 local terms energy: -220.208179 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -529.091528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.091528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091528 (E_RNA) where: Base-Base interactions energy: -326.229 where: short stacking energy: -154.317 Base-Backbone interact. energy: 0.395 local terms energy: -203.257394 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -21.392 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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -522.831134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.831134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.831134 (E_RNA) where: Base-Base interactions energy: -314.583 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.815 local terms energy: -207.432629 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -35.161 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -368.713872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.713872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.713872 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.926 local terms energy: -162.117957 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -309.176202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.176202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.176202 (E_RNA) where: Base-Base interactions energy: -137.386 where: short stacking energy: -91.912 Base-Backbone interact. energy: 2.638 local terms energy: -174.428445 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -3.841 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -934.285127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.285127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.285127 (E_RNA) where: Base-Base interactions energy: -625.816 where: short stacking energy: -292.367 Base-Backbone interact. energy: -1.399 local terms energy: -307.069333 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -831.220449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.220449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.220449 (E_RNA) where: Base-Base interactions energy: -558.762 where: short stacking energy: -257.870 Base-Backbone interact. energy: -1.657 local terms energy: -270.801654 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -785.255858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.255858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.255858 (E_RNA) where: Base-Base interactions energy: -524.813 where: short stacking energy: -219.809 Base-Backbone interact. energy: 0.416 local terms energy: -260.859525 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -58.841 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -736.115907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.115907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.115907 (E_RNA) where: Base-Base interactions energy: -479.849 where: short stacking energy: -222.452 Base-Backbone interact. energy: -1.162 local terms energy: -255.104362 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -60.807 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -634.303569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.303569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.303569 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -223.041 Base-Backbone interact. energy: -1.412 local terms energy: -220.003352 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -614.901380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.901380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901380 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.378 local terms energy: -235.755164 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -589.486836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486836 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -188.271 Base-Backbone interact. energy: -1.184 local terms energy: -211.244055 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -29.074 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: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -541.195956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.195956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195956 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -178.481 Base-Backbone interact. energy: 1.186 local terms energy: -195.583454 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -384.960323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960323 (E_RNA) where: Base-Base interactions energy: -213.176 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.113 local terms energy: -171.671528 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -3.214 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -280.853552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.853552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853552 (E_RNA) where: Base-Base interactions energy: -138.753 where: short stacking energy: -77.084 Base-Backbone interact. energy: 5.654 local terms energy: -147.754973 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: 10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -932.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.896633 (E_RNA) where: Base-Base interactions energy: -635.977 where: short stacking energy: -282.915 Base-Backbone interact. energy: -0.933 local terms energy: -295.986483 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -796.472427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.472427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.472427 (E_RNA) where: Base-Base interactions energy: -530.044 where: short stacking energy: -232.433 Base-Backbone interact. energy: -1.240 local terms energy: -265.188612 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -761.776722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.776722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.776722 (E_RNA) where: Base-Base interactions energy: -508.900 where: short stacking energy: -232.275 Base-Backbone interact. energy: -1.404 local terms energy: -251.473286 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -774.634140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.634140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.634140 (E_RNA) where: Base-Base interactions energy: -526.862 where: short stacking energy: -238.607 Base-Backbone interact. energy: 0.638 local terms energy: -248.409462 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -639.991483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.991483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.991483 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -199.461 Base-Backbone interact. energy: -2.268 local terms energy: -227.083699 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -24.346 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -599.306205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.306205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306205 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -166.812 Base-Backbone interact. energy: -2.233 local terms energy: -201.483616 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -581.816423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816423 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -182.651 Base-Backbone interact. energy: 5.094 local terms energy: -221.428326 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -48.065 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -512.151709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.151709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.151709 (E_RNA) where: Base-Base interactions energy: -296.088 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.141 local terms energy: -215.922338 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -24.742 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -412.857757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.857757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.857757 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -109.981 Base-Backbone interact. energy: -2.042 local terms energy: -183.710886 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -267.596928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.596928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.596928 (E_RNA) where: Base-Base interactions energy: -121.117 where: short stacking energy: -81.468 Base-Backbone interact. energy: 1.982 local terms energy: -148.461902 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -2.361 tors. eta vs tors. theta energy: -0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -931.596959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.596959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.596959 (E_RNA) where: Base-Base interactions energy: -641.686 where: short stacking energy: -289.777 Base-Backbone interact. energy: -0.373 local terms energy: -289.538485 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -79.837 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -807.740301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.740301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.740301 (E_RNA) where: Base-Base interactions energy: -532.130 where: short stacking energy: -250.762 Base-Backbone interact. energy: -1.772 local terms energy: -273.839077 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -799.584449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.584449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.584449 (E_RNA) where: Base-Base interactions energy: -528.411 where: short stacking energy: -245.825 Base-Backbone interact. energy: -0.658 local terms energy: -270.515480 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -774.696663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.696663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.696663 (E_RNA) where: Base-Base interactions energy: -533.016 where: short stacking energy: -239.690 Base-Backbone interact. energy: 2.362 local terms energy: -244.042587 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -682.084181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.084181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.084181 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -210.045 Base-Backbone interact. energy: -2.818 local terms energy: -238.902062 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -33.428 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -564.215425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.215425 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.914 local terms energy: -220.520915 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -571.286896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286896 (E_RNA) where: Base-Base interactions energy: -352.867 where: short stacking energy: -174.468 Base-Backbone interact. energy: -1.499 local terms energy: -216.920333 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -525.448783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.448783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.448783 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.732 local terms energy: -205.460774 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -31.661 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -460.144827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.144827 (E_RNA) where: Base-Base interactions energy: -258.948 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.491 local terms energy: -200.705575 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -231.856413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.856413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.856413 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -76.925 Base-Backbone interact. energy: 2.781 local terms energy: -149.056484 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: 6.367 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -948.768267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.768267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.768267 (E_RNA) where: Base-Base interactions energy: -640.289 where: short stacking energy: -290.998 Base-Backbone interact. energy: -0.944 local terms energy: -307.535375 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -803.488301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.488301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.488301 (E_RNA) where: Base-Base interactions energy: -530.015 where: short stacking energy: -245.545 Base-Backbone interact. energy: -3.104 local terms energy: -270.368871 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -801.950778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.950778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.950778 (E_RNA) where: Base-Base interactions energy: -526.601 where: short stacking energy: -234.209 Base-Backbone interact. energy: -1.956 local terms energy: -273.393720 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -63.485 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -780.356986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.356986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.356986 (E_RNA) where: Base-Base interactions energy: -522.308 where: short stacking energy: -242.833 Base-Backbone interact. energy: -0.107 local terms energy: -257.941694 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -664.827277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.827277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.827277 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -205.958 Base-Backbone interact. energy: -0.510 local terms energy: -237.237734 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -54.658 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -581.527794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.527794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527794 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -173.578 Base-Backbone interact. energy: -2.198 local terms energy: -216.108929 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -548.076182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076182 (E_RNA) where: Base-Base interactions energy: -343.878 where: short stacking energy: -163.597 Base-Backbone interact. energy: -1.180 local terms energy: -203.017785 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -524.330266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.330266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.330266 (E_RNA) where: Base-Base interactions energy: -326.836 where: short stacking energy: -154.883 Base-Backbone interact. energy: -1.476 local terms energy: -196.018123 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -404.319431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.319431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.319431 (E_RNA) where: Base-Base interactions energy: -220.942 where: short stacking energy: -129.350 Base-Backbone interact. energy: 2.853 local terms energy: -186.230486 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -255.980234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.980234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.980234 (E_RNA) where: Base-Base interactions energy: -103.823 where: short stacking energy: -97.753 Base-Backbone interact. energy: -1.809 local terms energy: -150.348036 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -941.289389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.289389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.289389 (E_RNA) where: Base-Base interactions energy: -631.094 where: short stacking energy: -281.270 Base-Backbone interact. energy: -0.218 local terms energy: -309.977478 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -86.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -838.987390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.987390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.987390 (E_RNA) where: Base-Base interactions energy: -574.024 where: short stacking energy: -260.047 Base-Backbone interact. energy: 1.426 local terms energy: -266.389638 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -68.950 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -790.426014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.426014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.426014 (E_RNA) where: Base-Base interactions energy: -523.610 where: short stacking energy: -237.889 Base-Backbone interact. energy: -0.748 local terms energy: -266.067678 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -774.229070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.229070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.229070 (E_RNA) where: Base-Base interactions energy: -527.763 where: short stacking energy: -243.361 Base-Backbone interact. energy: -1.060 local terms energy: -245.406047 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -61.440 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: 25 Temperature: 1.100000 Total energy: -696.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.023090 (E_RNA) where: Base-Base interactions energy: -456.976 where: short stacking energy: -202.153 Base-Backbone interact. energy: -0.803 local terms energy: -238.244531 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -626.193003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.193003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.193003 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -193.113 Base-Backbone interact. energy: -1.698 local terms energy: -227.747350 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -541.985680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985680 (E_RNA) where: Base-Base interactions energy: -326.129 where: short stacking energy: -149.135 Base-Backbone interact. energy: 0.765 local terms energy: -216.621635 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -531.285267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285267 (E_RNA) where: Base-Base interactions energy: -340.311 where: short stacking energy: -163.006 Base-Backbone interact. energy: 2.631 local terms energy: -193.604378 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -385.281563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.281563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.281563 (E_RNA) where: Base-Base interactions energy: -212.944 where: short stacking energy: -119.104 Base-Backbone interact. energy: 3.865 local terms energy: -176.202700 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -250.574270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.574270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.574270 (E_RNA) where: Base-Base interactions energy: -86.442 where: short stacking energy: -57.747 Base-Backbone interact. energy: -1.078 local terms energy: -163.053496 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: 6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -935.704923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.704923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.704923 (E_RNA) where: Base-Base interactions energy: -636.636 where: short stacking energy: -287.698 Base-Backbone interact. energy: 0.198 local terms energy: -299.266355 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -90.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -830.600345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.600345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.600345 (E_RNA) where: Base-Base interactions energy: -580.027 where: short stacking energy: -235.053 Base-Backbone interact. energy: 0.452 local terms energy: -251.025495 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -57.780 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: 26 Temperature: 1.000000 Total energy: -789.061742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.061742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.061742 (E_RNA) where: Base-Base interactions energy: -548.771 where: short stacking energy: -230.853 Base-Backbone interact. energy: -0.062 local terms energy: -240.228197 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -752.470415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.470415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.470415 (E_RNA) where: Base-Base interactions energy: -515.375 where: short stacking energy: -223.255 Base-Backbone interact. energy: 3.037 local terms energy: -240.132890 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -55.856 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: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -695.808827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.808827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.808827 (E_RNA) where: Base-Base interactions energy: -457.153 where: short stacking energy: -197.307 Base-Backbone interact. energy: -1.842 local terms energy: -236.814495 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -28.318 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -616.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.910582 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -191.457 Base-Backbone interact. energy: 0.053 local terms energy: -227.023715 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -593.011082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011082 (E_RNA) where: Base-Base interactions energy: -379.808 where: short stacking energy: -183.627 Base-Backbone interact. energy: -0.233 local terms energy: -212.969858 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -566.664387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.664387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.664387 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -187.109 Base-Backbone interact. energy: -0.344 local terms energy: -195.145951 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -410.136423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.136423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.136423 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.366 local terms energy: -186.570716 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -253.172332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.172332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.172332 (E_RNA) where: Base-Base interactions energy: -106.237 where: short stacking energy: -80.613 Base-Backbone interact. energy: 2.560 local terms energy: -149.494445 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -11.145 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -932.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.527295 (E_RNA) where: Base-Base interactions energy: -631.279 where: short stacking energy: -289.769 Base-Backbone interact. energy: -1.166 local terms energy: -300.082895 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -86.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -894.054356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.054356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.054356 (E_RNA) where: Base-Base interactions energy: -632.005 where: short stacking energy: -259.402 Base-Backbone interact. energy: -1.712 local terms energy: -260.337417 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -781.491595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.491595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.491595 (E_RNA) where: Base-Base interactions energy: -527.778 where: short stacking energy: -255.955 Base-Backbone interact. energy: -1.159 local terms energy: -252.554568 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -65.618 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -756.288335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.288335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.288335 (E_RNA) where: Base-Base interactions energy: -491.294 where: short stacking energy: -237.121 Base-Backbone interact. energy: -0.752 local terms energy: -264.242008 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -693.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.205634 (E_RNA) where: Base-Base interactions energy: -459.457 where: short stacking energy: -212.438 Base-Backbone interact. energy: -0.588 local terms energy: -233.160333 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -626.600043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.600043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.600043 (E_RNA) where: Base-Base interactions energy: -399.354 where: short stacking energy: -191.900 Base-Backbone interact. energy: 2.127 local terms energy: -229.373049 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -571.070488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070488 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.257 local terms energy: -219.116880 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -584.545948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.545948 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -180.744 Base-Backbone interact. energy: 1.476 local terms energy: -205.806374 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -32.479 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: 27 Temperature: 1.300000 Total energy: -435.655767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.655767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655767 (E_RNA) where: Base-Base interactions energy: -258.007 where: short stacking energy: -122.783 Base-Backbone interact. energy: 0.698 local terms energy: -178.347589 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -246.147759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.147759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.147759 (E_RNA) where: Base-Base interactions energy: -74.095 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.940 local terms energy: -171.113116 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: 8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -940.429682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.429682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.429682 (E_RNA) where: Base-Base interactions energy: -640.156 where: short stacking energy: -285.388 Base-Backbone interact. energy: -1.239 local terms energy: -299.034247 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -84.589 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -880.994141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.994141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.994141 (E_RNA) where: Base-Base interactions energy: -612.314 where: short stacking energy: -269.172 Base-Backbone interact. energy: -0.640 local terms energy: -268.040205 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -69.211 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -798.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.041899 (E_RNA) where: Base-Base interactions energy: -513.786 where: short stacking energy: -235.843 Base-Backbone interact. energy: -2.348 local terms energy: -281.907957 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -69.639 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -777.866838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.866838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.866838 (E_RNA) where: Base-Base interactions energy: -526.040 where: short stacking energy: -233.942 Base-Backbone interact. energy: -1.531 local terms energy: -250.296237 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -696.170671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.170671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.170671 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -214.242 Base-Backbone interact. energy: -1.200 local terms energy: -253.167608 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -51.188 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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -616.396016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.396016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.396016 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -205.699 Base-Backbone interact. energy: 1.105 local terms energy: -213.885676 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -592.698040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698040 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -175.667 Base-Backbone interact. energy: -2.431 local terms energy: -211.005174 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -33.138 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -514.842181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.842181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.842181 (E_RNA) where: Base-Base interactions energy: -309.940 where: short stacking energy: -158.674 Base-Backbone interact. energy: -1.665 local terms energy: -203.237425 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -423.185514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.185514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.185514 (E_RNA) where: Base-Base interactions energy: -243.695 where: short stacking energy: -127.144 Base-Backbone interact. energy: -1.204 local terms energy: -178.285749 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -233.344914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.344914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.344914 (E_RNA) where: Base-Base interactions energy: -70.493 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.677 local terms energy: -162.175014 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: 7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -931.608632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.608632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.608632 (E_RNA) where: Base-Base interactions energy: -631.554 where: short stacking energy: -283.937 Base-Backbone interact. energy: -1.405 local terms energy: -298.649783 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -84.143 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: 29 Temperature: 0.950000 Total energy: -920.979094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.979094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.979094 (E_RNA) where: Base-Base interactions energy: -630.159 where: short stacking energy: -274.902 Base-Backbone interact. energy: -1.134 local terms energy: -289.686502 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -792.890704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.890704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.890704 (E_RNA) where: Base-Base interactions energy: -528.587 where: short stacking energy: -236.985 Base-Backbone interact. energy: -2.239 local terms energy: -262.064689 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -64.193 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: 29 Temperature: 1.050000 Total energy: -773.731780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.731780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.731780 (E_RNA) where: Base-Base interactions energy: -505.204 where: short stacking energy: -222.186 Base-Backbone interact. energy: 0.752 local terms energy: -269.279543 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -64.691 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: 29 Temperature: 1.100000 Total energy: -670.040842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.040842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.040842 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -198.040 Base-Backbone interact. energy: -0.376 local terms energy: -232.838688 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -654.921663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.921663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.921663 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -213.900 Base-Backbone interact. energy: -1.540 local terms energy: -221.772112 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -591.504015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504015 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -191.413 Base-Backbone interact. energy: 0.961 local terms energy: -207.370472 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -516.430900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.430900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.430900 (E_RNA) where: Base-Base interactions energy: -318.018 where: short stacking energy: -137.948 Base-Backbone interact. energy: -2.339 local terms energy: -196.073682 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -424.838072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.838072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.838072 (E_RNA) where: Base-Base interactions energy: -236.567 where: short stacking energy: -132.951 Base-Backbone interact. energy: 0.577 local terms energy: -188.848583 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -23.622 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -264.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.038594 (E_RNA) where: Base-Base interactions energy: -89.185 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.659 local terms energy: -174.195071 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -9.586 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -945.885569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.885569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.885569 (E_RNA) where: Base-Base interactions energy: -637.060 where: short stacking energy: -289.248 Base-Backbone interact. energy: -0.815 local terms energy: -308.010812 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -80.638 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -916.621502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.621502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.621502 (E_RNA) where: Base-Base interactions energy: -624.024 where: short stacking energy: -291.255 Base-Backbone interact. energy: 1.590 local terms energy: -294.187605 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -79.559 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -782.998836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.998836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.998836 (E_RNA) where: Base-Base interactions energy: -535.951 where: short stacking energy: -235.664 Base-Backbone interact. energy: 2.630 local terms energy: -249.677996 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -746.390010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.390010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.390010 (E_RNA) where: Base-Base interactions energy: -489.352 where: short stacking energy: -223.231 Base-Backbone interact. energy: 0.389 local terms energy: -257.427122 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -57.321 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -699.782576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.782576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.782576 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -215.805 Base-Backbone interact. energy: -1.338 local terms energy: -260.967318 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -41.012 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -645.468391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.468391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.468391 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -191.510 Base-Backbone interact. energy: 6.813 local terms energy: -238.942877 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -577.845381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.845381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845381 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -180.149 Base-Backbone interact. energy: -0.716 local terms energy: -207.579200 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -510.319172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.319172 (E_RNA) where: Base-Base interactions energy: -313.704 where: short stacking energy: -154.305 Base-Backbone interact. energy: 0.947 local terms energy: -197.561414 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -394.907526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.907526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.907526 (E_RNA) where: Base-Base interactions energy: -236.545 where: short stacking energy: -126.220 Base-Backbone interact. energy: -2.189 local terms energy: -156.172819 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -235.024321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.024321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.024321 (E_RNA) where: Base-Base interactions energy: -83.709 where: short stacking energy: -70.680 Base-Backbone interact. energy: -2.201 local terms energy: -149.114612 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -939.898349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.898349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.898349 (E_RNA) where: Base-Base interactions energy: -636.297 where: short stacking energy: -285.627 Base-Backbone interact. energy: -1.940 local terms energy: -301.660593 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -79.111 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -896.376954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.376954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.376954 (E_RNA) where: Base-Base interactions energy: -618.454 where: short stacking energy: -282.573 Base-Backbone interact. energy: -1.063 local terms energy: -276.860023 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -764.733749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.733749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.733749 (E_RNA) where: Base-Base interactions energy: -503.277 where: short stacking energy: -237.029 Base-Backbone interact. energy: -1.798 local terms energy: -259.658548 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -782.822147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.822147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.822147 (E_RNA) where: Base-Base interactions energy: -515.755 where: short stacking energy: -250.902 Base-Backbone interact. energy: -1.791 local terms energy: -265.276350 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -680.487328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.487328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.487328 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -219.574 Base-Backbone interact. energy: -0.320 local terms energy: -241.313074 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -622.264278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.264278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.264278 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -206.166 Base-Backbone interact. energy: -0.772 local terms energy: -216.202138 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -622.002761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.002761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.002761 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -186.727 Base-Backbone interact. energy: -0.407 local terms energy: -231.060234 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -487.837443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837443 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.005 local terms energy: -182.091477 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -18.484 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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -424.373421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.373421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.373421 (E_RNA) where: Base-Base interactions energy: -239.681 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.060 local terms energy: -184.632568 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -274.481990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481990 (E_RNA) where: Base-Base interactions energy: -121.028 where: short stacking energy: -91.120 Base-Backbone interact. energy: 0.039 local terms energy: -153.493434 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: 13.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -940.632012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.632012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.632012 (E_RNA) where: Base-Base interactions energy: -656.694 where: short stacking energy: -292.986 Base-Backbone interact. energy: -0.325 local terms energy: -283.613138 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -83.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -909.027765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.027765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.027765 (E_RNA) where: Base-Base interactions energy: -625.725 where: short stacking energy: -281.025 Base-Backbone interact. energy: -1.990 local terms energy: -281.311977 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -825.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.139938 (E_RNA) where: Base-Base interactions energy: -551.128 where: short stacking energy: -244.683 Base-Backbone interact. energy: -1.805 local terms energy: -272.206577 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -63.359 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -747.796942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.796942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.796942 (E_RNA) where: Base-Base interactions energy: -490.402 where: short stacking energy: -222.424 Base-Backbone interact. energy: -1.047 local terms energy: -256.347321 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -655.813826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.813826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.813826 (E_RNA) where: Base-Base interactions energy: -422.910 where: short stacking energy: -202.080 Base-Backbone interact. energy: -0.710 local terms energy: -232.194388 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -32.872 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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -650.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.799789 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -191.080 Base-Backbone interact. energy: -0.418 local terms energy: -224.583053 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -632.652646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.652646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.652646 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -191.877 Base-Backbone interact. energy: 0.381 local terms energy: -229.366779 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -470.523691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.523691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.523691 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -140.450 Base-Backbone interact. energy: 0.068 local terms energy: -197.562987 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -21.983 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: 32 Temperature: 1.300000 Total energy: -396.035154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.035154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.035154 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.822 local terms energy: -174.571334 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -246.816623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.816623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.816623 (E_RNA) where: Base-Base interactions energy: -88.544 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.268 local terms energy: -158.005071 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: 12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -930.671065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.671065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.671065 (E_RNA) where: Base-Base interactions energy: -633.058 where: short stacking energy: -284.473 Base-Backbone interact. energy: -1.080 local terms energy: -296.532716 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -76.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -912.597070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.597070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.597070 (E_RNA) where: Base-Base interactions energy: -623.765 where: short stacking energy: -291.744 Base-Backbone interact. energy: -0.723 local terms energy: -288.109839 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -838.505868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.505868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.505868 (E_RNA) where: Base-Base interactions energy: -566.026 where: short stacking energy: -262.107 Base-Backbone interact. energy: -3.337 local terms energy: -269.142683 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -63.621 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -732.750431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.750431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.750431 (E_RNA) where: Base-Base interactions energy: -494.827 where: short stacking energy: -215.287 Base-Backbone interact. energy: -1.099 local terms energy: -236.824797 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -673.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.078397 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -200.644 Base-Backbone interact. energy: -1.633 local terms energy: -249.269013 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -50.692 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -653.485337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.485337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.485337 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -189.634 Base-Backbone interact. energy: -0.874 local terms energy: -220.891999 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -36.698 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -639.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.216658 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -188.333 Base-Backbone interact. energy: -1.288 local terms energy: -224.100726 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -487.926851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.926851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.926851 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -135.859 Base-Backbone interact. energy: 2.928 local terms energy: -205.430349 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -21.612 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -386.090379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.090379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.090379 (E_RNA) where: Base-Base interactions energy: -238.352 where: short stacking energy: -90.075 Base-Backbone interact. energy: 1.791 local terms energy: -149.529316 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: 6.280 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -236.859483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.859483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.859483 (E_RNA) where: Base-Base interactions energy: -84.939 where: short stacking energy: -82.073 Base-Backbone interact. energy: -2.474 local terms energy: -149.446305 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: 2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -942.904751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.904751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.904751 (E_RNA) where: Base-Base interactions energy: -636.577 where: short stacking energy: -271.786 Base-Backbone interact. energy: -1.109 local terms energy: -305.218003 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -920.940130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.940130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.940130 (E_RNA) where: Base-Base interactions energy: -640.009 where: short stacking energy: -277.458 Base-Backbone interact. energy: -0.752 local terms energy: -280.179048 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -73.916 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -846.278913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.278913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.278913 (E_RNA) where: Base-Base interactions energy: -564.604 where: short stacking energy: -252.746 Base-Backbone interact. energy: -0.240 local terms energy: -281.434960 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -792.122138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.122138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.122138 (E_RNA) where: Base-Base interactions energy: -519.809 where: short stacking energy: -231.989 Base-Backbone interact. energy: -1.058 local terms energy: -271.254455 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -687.369408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.369408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.369408 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -227.217 Base-Backbone interact. energy: -0.776 local terms energy: -240.291664 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -654.411634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.411634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.411634 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -219.418 Base-Backbone interact. energy: 0.540 local terms energy: -234.620024 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -639.310894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.310894 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -184.471 Base-Backbone interact. energy: -1.620 local terms energy: -225.499333 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -492.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980965 (E_RNA) where: Base-Base interactions energy: -295.595 where: short stacking energy: -145.742 Base-Backbone interact. energy: -1.197 local terms energy: -196.189487 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -381.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356417 (E_RNA) where: Base-Base interactions energy: -215.845 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.894 local terms energy: -164.617316 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -3.517 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -247.961669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.961669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.961669 (E_RNA) where: Base-Base interactions energy: -111.878 where: short stacking energy: -65.330 Base-Backbone interact. energy: -1.703 local terms energy: -134.380683 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: 19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -938.246064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.246064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.246064 (E_RNA) where: Base-Base interactions energy: -626.057 where: short stacking energy: -283.389 Base-Backbone interact. energy: -1.190 local terms energy: -310.999296 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -84.964 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: 35 Temperature: 0.950000 Total energy: -918.350778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.350778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.350778 (E_RNA) where: Base-Base interactions energy: -627.855 where: short stacking energy: -276.346 Base-Backbone interact. energy: -1.445 local terms energy: -289.050562 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -83.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -834.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.222216 (E_RNA) where: Base-Base interactions energy: -553.374 where: short stacking energy: -248.495 Base-Backbone interact. energy: -2.160 local terms energy: -278.688379 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -813.176330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.176330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.176330 (E_RNA) where: Base-Base interactions energy: -534.664 where: short stacking energy: -234.489 Base-Backbone interact. energy: -0.581 local terms energy: -277.930781 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -66.913 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -689.578751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.578751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.578751 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -222.313 Base-Backbone interact. energy: -1.341 local terms energy: -252.403499 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -56.508 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -659.338361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.338361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.338361 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -192.962 Base-Backbone interact. energy: -1.107 local terms energy: -229.202692 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -607.048409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.048409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048409 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -193.919 Base-Backbone interact. energy: 0.596 local terms energy: -210.589499 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -472.944485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.944485 (E_RNA) where: Base-Base interactions energy: -286.809 where: short stacking energy: -138.838 Base-Backbone interact. energy: 2.716 local terms energy: -188.851397 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -318.998361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.998361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.998361 (E_RNA) where: Base-Base interactions energy: -159.561 where: short stacking energy: -94.755 Base-Backbone interact. energy: 4.525 local terms energy: -163.962558 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -34.933 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -266.991932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.991932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.991932 (E_RNA) where: Base-Base interactions energy: -101.834 where: short stacking energy: -89.158 Base-Backbone interact. energy: 1.762 local terms energy: -166.920295 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -12.584 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -947.198810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.198810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.198810 (E_RNA) where: Base-Base interactions energy: -649.225 where: short stacking energy: -279.545 Base-Backbone interact. energy: -1.878 local terms energy: -296.095738 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -83.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -902.372445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.372445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.372445 (E_RNA) where: Base-Base interactions energy: -606.210 where: short stacking energy: -271.151 Base-Backbone interact. energy: -0.928 local terms energy: -295.233714 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -77.367 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -837.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.308890 (E_RNA) where: Base-Base interactions energy: -574.953 where: short stacking energy: -267.507 Base-Backbone interact. energy: -3.327 local terms energy: -259.029107 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -800.369941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.369941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.369941 (E_RNA) where: Base-Base interactions energy: -537.491 where: short stacking energy: -250.285 Base-Backbone interact. energy: -2.522 local terms energy: -260.357091 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -63.880 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: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -693.280538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.280538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.280538 (E_RNA) where: Base-Base interactions energy: -468.554 where: short stacking energy: -237.457 Base-Backbone interact. energy: 3.914 local terms energy: -228.640340 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -671.802085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.802085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.802085 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -192.876 Base-Backbone interact. energy: -2.072 local terms energy: -242.984871 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -592.571994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571994 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -160.957 Base-Backbone interact. energy: -1.104 local terms energy: -196.013701 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -449.402558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.402558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.402558 (E_RNA) where: Base-Base interactions energy: -280.596 where: short stacking energy: -129.483 Base-Backbone interact. energy: 1.456 local terms energy: -170.262839 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -288.366557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.366557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.366557 (E_RNA) where: Base-Base interactions energy: -151.399 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.128 local terms energy: -136.839834 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -15.124 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -237.875706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.875706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.875706 (E_RNA) where: Base-Base interactions energy: -89.847 where: short stacking energy: -89.605 Base-Backbone interact. energy: 3.764 local terms energy: -151.792712 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -16.325 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -954.245502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.245502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.245502 (E_RNA) where: Base-Base interactions energy: -662.424 where: short stacking energy: -270.358 Base-Backbone interact. energy: -0.199 local terms energy: -291.622944 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -932.166513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.166513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.166513 (E_RNA) where: Base-Base interactions energy: -638.585 where: short stacking energy: -297.945 Base-Backbone interact. energy: -1.293 local terms energy: -292.288361 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -62.745 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -84.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -833.906454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.906454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.906454 (E_RNA) where: Base-Base interactions energy: -579.824 where: short stacking energy: -241.465 Base-Backbone interact. energy: -1.305 local terms energy: -252.777216 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -785.788575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.788575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.788575 (E_RNA) where: Base-Base interactions energy: -543.358 where: short stacking energy: -232.807 Base-Backbone interact. energy: -1.879 local terms energy: -240.551755 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -676.064362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.064362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.064362 (E_RNA) where: Base-Base interactions energy: -447.267 where: short stacking energy: -216.783 Base-Backbone interact. energy: -0.915 local terms energy: -227.882071 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -41.794 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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -672.169390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.169390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.169390 (E_RNA) where: Base-Base interactions energy: -447.839 where: short stacking energy: -190.683 Base-Backbone interact. energy: -1.162 local terms energy: -223.168151 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -33.686 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -595.514012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514012 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -178.480 Base-Backbone interact. energy: -1.089 local terms energy: -208.402227 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -450.724406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.724406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.724406 (E_RNA) where: Base-Base interactions energy: -274.440 where: short stacking energy: -135.734 Base-Backbone interact. energy: -1.394 local terms energy: -174.890620 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -332.442027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.442027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.442027 (E_RNA) where: Base-Base interactions energy: -157.676 where: short stacking energy: -110.216 Base-Backbone interact. energy: 0.956 local terms energy: -175.722571 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -241.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.102463 (E_RNA) where: Base-Base interactions energy: -94.015 where: short stacking energy: -83.670 Base-Backbone interact. energy: 5.618 local terms energy: -152.705384 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -950.007415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.007415 (E_RNA) where: Base-Base interactions energy: -650.045 where: short stacking energy: -283.827 Base-Backbone interact. energy: 1.211 local terms energy: -301.172928 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -84.169 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -936.064965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.064965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.064965 (E_RNA) where: Base-Base interactions energy: -654.224 where: short stacking energy: -291.272 Base-Backbone interact. energy: -2.656 local terms energy: -279.184227 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -857.553623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.553623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.553623 (E_RNA) where: Base-Base interactions energy: -604.995 where: short stacking energy: -253.625 Base-Backbone interact. energy: -2.783 local terms energy: -249.775850 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -62.407 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -767.097577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.097577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.097577 (E_RNA) where: Base-Base interactions energy: -513.370 where: short stacking energy: -218.322 Base-Backbone interact. energy: -0.338 local terms energy: -253.389443 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -57.888 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -691.068708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.068708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.068708 (E_RNA) where: Base-Base interactions energy: -448.493 where: short stacking energy: -195.129 Base-Backbone interact. energy: 1.007 local terms energy: -243.582289 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -51.689 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -630.178531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.178531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.178531 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -180.125 Base-Backbone interact. energy: -0.149 local terms energy: -231.596892 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -35.074 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -578.411086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411086 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.884 local terms energy: -172.433038 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.951 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -475.341883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.341883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.341883 (E_RNA) where: Base-Base interactions energy: -301.343 where: short stacking energy: -139.732 Base-Backbone interact. energy: 1.068 local terms energy: -175.066435 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -361.416975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.416975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416975 (E_RNA) where: Base-Base interactions energy: -185.064 where: short stacking energy: -123.119 Base-Backbone interact. energy: -1.412 local terms energy: -174.940976 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -239.808292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.808292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.808292 (E_RNA) where: Base-Base interactions energy: -75.116 where: short stacking energy: -69.353 Base-Backbone interact. energy: 2.211 local terms energy: -166.903611 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: 7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -962.392192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.392192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.392192 (E_RNA) where: Base-Base interactions energy: -664.143 where: short stacking energy: -288.624 Base-Backbone interact. energy: -0.790 local terms energy: -297.459448 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -78.802 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -947.481730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.481730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.481730 (E_RNA) where: Base-Base interactions energy: -658.843 where: short stacking energy: -290.583 Base-Backbone interact. energy: 1.168 local terms energy: -289.806463 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -79.597 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -834.208603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.208603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.208603 (E_RNA) where: Base-Base interactions energy: -564.552 where: short stacking energy: -245.860 Base-Backbone interact. energy: -0.506 local terms energy: -269.151261 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -71.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -773.559037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.559037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.559037 (E_RNA) where: Base-Base interactions energy: -529.534 where: short stacking energy: -223.402 Base-Backbone interact. energy: 3.292 local terms energy: -247.317360 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -633.949086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.949086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.949086 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -203.531 Base-Backbone interact. energy: -1.168 local terms energy: -207.422770 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -644.576951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.576951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.576951 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -187.648 Base-Backbone interact. energy: -0.191 local terms energy: -226.257449 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -590.678406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.678406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678406 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -183.643 Base-Backbone interact. energy: -0.076 local terms energy: -213.951485 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -37.946 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -430.513893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.513893 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.022 local terms energy: -179.321722 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -397.523982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.523982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.523982 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -143.955 Base-Backbone interact. energy: -1.057 local terms energy: -167.446705 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -265.059307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.059307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.059307 (E_RNA) where: Base-Base interactions energy: -113.948 where: short stacking energy: -81.581 Base-Backbone interact. energy: 0.763 local terms energy: -151.874841 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -28.848 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -948.946115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.946115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.946115 (E_RNA) where: Base-Base interactions energy: -658.820 where: short stacking energy: -290.070 Base-Backbone interact. energy: -1.314 local terms energy: -288.812511 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -81.278 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -929.013524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.013524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.013524 (E_RNA) where: Base-Base interactions energy: -645.701 where: short stacking energy: -282.138 Base-Backbone interact. energy: -1.847 local terms energy: -281.465501 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -81.235 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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -839.024914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.024914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.024914 (E_RNA) where: Base-Base interactions energy: -567.194 where: short stacking energy: -241.585 Base-Backbone interact. energy: -1.131 local terms energy: -270.699911 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -71.369 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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -784.162541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.162541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.162541 (E_RNA) where: Base-Base interactions energy: -543.578 where: short stacking energy: -241.943 Base-Backbone interact. energy: -0.995 local terms energy: -239.589058 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -63.321 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -681.817616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.817616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.817616 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -225.624 Base-Backbone interact. energy: 2.393 local terms energy: -246.940990 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -657.137890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.137890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.137890 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -195.013 Base-Backbone interact. energy: -0.901 local terms energy: -232.319684 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -44.192 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -606.400716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.400716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.400716 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -168.121 Base-Backbone interact. energy: 2.691 local terms energy: -222.112025 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -435.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.267277 (E_RNA) where: Base-Base interactions energy: -246.013 where: short stacking energy: -130.344 Base-Backbone interact. energy: 0.545 local terms energy: -189.799782 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -19.507 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -391.875816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.875816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.875816 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -124.578 Base-Backbone interact. energy: -1.021 local terms energy: -192.125607 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -247.310287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.310287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.310287 (E_RNA) where: Base-Base interactions energy: -94.933 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.051 local terms energy: -152.325844 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: 4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -963.574901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.574901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.574901 (E_RNA) where: Base-Base interactions energy: -661.183 where: short stacking energy: -301.911 Base-Backbone interact. energy: -1.096 local terms energy: -301.296206 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -84.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -943.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.548471 (E_RNA) where: Base-Base interactions energy: -668.717 where: short stacking energy: -291.267 Base-Backbone interact. energy: -0.180 local terms energy: -274.652063 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -858.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.926246 (E_RNA) where: Base-Base interactions energy: -589.046 where: short stacking energy: -255.010 Base-Backbone interact. energy: -0.009 local terms energy: -269.870788 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -70.841 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -783.530814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.530814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.530814 (E_RNA) where: Base-Base interactions energy: -529.914 where: short stacking energy: -237.888 Base-Backbone interact. energy: -0.517 local terms energy: -253.099793 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -55.937 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -679.696991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.696991 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -221.434 Base-Backbone interact. energy: -0.427 local terms energy: -237.140248 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -55.529 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -662.813670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.813670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.813670 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -200.968 Base-Backbone interact. energy: -0.480 local terms energy: -225.561609 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -40.555 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -611.385973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.385973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.385973 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -184.816 Base-Backbone interact. energy: -1.237 local terms energy: -209.615764 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -428.150334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.150334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.150334 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.615 local terms energy: -185.661758 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -13.230 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -380.847539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.847539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.847539 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -108.804 Base-Backbone interact. energy: -0.638 local terms energy: -162.784929 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -8.514 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -254.564938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.564938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.564938 (E_RNA) where: Base-Base interactions energy: -91.898 where: short stacking energy: -73.016 Base-Backbone interact. energy: 0.199 local terms energy: -162.866467 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -27.706 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -979.041624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.041624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.041624 (E_RNA) where: Base-Base interactions energy: -684.427 where: short stacking energy: -293.262 Base-Backbone interact. energy: -0.994 local terms energy: -293.619704 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -62.142 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -82.222 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -948.924152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.924152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.924152 (E_RNA) where: Base-Base interactions energy: -656.339 where: short stacking energy: -289.640 Base-Backbone interact. energy: -1.643 local terms energy: -290.942846 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -879.560067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.560067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.560067 (E_RNA) where: Base-Base interactions energy: -597.747 where: short stacking energy: -259.956 Base-Backbone interact. energy: -0.531 local terms energy: -281.282611 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -74.791 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -799.008200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.008200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.008200 (E_RNA) where: Base-Base interactions energy: -544.484 where: short stacking energy: -243.253 Base-Backbone interact. energy: -1.140 local terms energy: -253.383827 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -65.251 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -693.936619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.936619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.936619 (E_RNA) where: Base-Base interactions energy: -452.279 where: short stacking energy: -202.805 Base-Backbone interact. energy: -1.081 local terms energy: -240.576188 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -55.624 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: 42 Temperature: 1.150000 Total energy: -664.421688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.421688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.421688 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -205.649 Base-Backbone interact. energy: 1.559 local terms energy: -230.293562 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -614.738055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.738055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.738055 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -197.694 Base-Backbone interact. energy: -1.968 local terms energy: -226.069198 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -40.873 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -460.936343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.936343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.936343 (E_RNA) where: Base-Base interactions energy: -293.247 where: short stacking energy: -133.522 Base-Backbone interact. energy: 1.471 local terms energy: -169.160137 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -14.515 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: 42 Temperature: 1.300000 Total energy: -477.298554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.298554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298554 (E_RNA) where: Base-Base interactions energy: -281.576 where: short stacking energy: -135.819 Base-Backbone interact. energy: -1.994 local terms energy: -193.729057 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -27.514 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: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -334.270348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.270348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.270348 (E_RNA) where: Base-Base interactions energy: -181.621 where: short stacking energy: -98.740 Base-Backbone interact. energy: 3.738 local terms energy: -156.387584 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -967.156109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.156109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.156109 (E_RNA) where: Base-Base interactions energy: -678.876 where: short stacking energy: -292.711 Base-Backbone interact. energy: 1.898 local terms energy: -290.177729 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -82.729 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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -934.932086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.932086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.932086 (E_RNA) where: Base-Base interactions energy: -645.908 where: short stacking energy: -289.938 Base-Backbone interact. energy: -0.316 local terms energy: -288.707726 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -81.631 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -880.272607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.272607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.272607 (E_RNA) where: Base-Base interactions energy: -602.682 where: short stacking energy: -258.094 Base-Backbone interact. energy: -1.511 local terms energy: -276.079476 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -78.768 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -769.758002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.758002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.758002 (E_RNA) where: Base-Base interactions energy: -522.629 where: short stacking energy: -231.344 Base-Backbone interact. energy: -1.344 local terms energy: -245.785228 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -53.036 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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -689.150863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.150863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.150863 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -201.285 Base-Backbone interact. energy: 1.309 local terms energy: -244.960233 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -720.152417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.152417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.152417 (E_RNA) where: Base-Base interactions energy: -478.693 where: short stacking energy: -219.712 Base-Backbone interact. energy: -1.344 local terms energy: -240.116270 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -53.322 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -647.371452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.371452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.371452 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -190.174 Base-Backbone interact. energy: -3.040 local terms energy: -222.763340 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -472.543381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.543381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.543381 (E_RNA) where: Base-Base interactions energy: -283.303 where: short stacking energy: -151.093 Base-Backbone interact. energy: -2.089 local terms energy: -187.151042 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -402.071404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.071404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.071404 (E_RNA) where: Base-Base interactions energy: -222.115 where: short stacking energy: -108.493 Base-Backbone interact. energy: 8.019 local terms energy: -187.975319 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -366.807828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.807828 (E_RNA) where: Base-Base interactions energy: -199.664 where: short stacking energy: -116.800 Base-Backbone interact. energy: 0.637 local terms energy: -167.781162 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -959.961629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.961629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.961629 (E_RNA) where: Base-Base interactions energy: -659.307 where: short stacking energy: -284.106 Base-Backbone interact. energy: -1.529 local terms energy: -299.125226 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -945.381774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.381774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.381774 (E_RNA) where: Base-Base interactions energy: -643.159 where: short stacking energy: -289.439 Base-Backbone interact. energy: -0.553 local terms energy: -301.670035 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -81.107 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: 44 Temperature: 1.000000 Total energy: -848.122197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.122197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.122197 (E_RNA) where: Base-Base interactions energy: -591.273 where: short stacking energy: -269.977 Base-Backbone interact. energy: -1.520 local terms energy: -255.329000 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -75.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -799.227394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.227394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.227394 (E_RNA) where: Base-Base interactions energy: -551.607 where: short stacking energy: -242.993 Base-Backbone interact. energy: 0.143 local terms energy: -247.763597 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -723.343491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.343491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.343491 (E_RNA) where: Base-Base interactions energy: -478.174 where: short stacking energy: -232.929 Base-Backbone interact. energy: -1.481 local terms energy: -243.688916 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -58.362 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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -702.075084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.075084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.075084 (E_RNA) where: Base-Base interactions energy: -463.452 where: short stacking energy: -223.575 Base-Backbone interact. energy: 0.449 local terms energy: -239.072418 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -57.407 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -668.729462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.729462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.729462 (E_RNA) where: Base-Base interactions energy: -460.016 where: short stacking energy: -218.108 Base-Backbone interact. energy: -0.817 local terms energy: -207.896630 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -474.773643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.773643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.773643 (E_RNA) where: Base-Base interactions energy: -297.655 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.779 local terms energy: -176.339638 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -384.925157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925157 (E_RNA) where: Base-Base interactions energy: -197.018 where: short stacking energy: -117.967 Base-Backbone interact. energy: -1.436 local terms energy: -186.470826 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -14.317 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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -296.547751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.547751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.547751 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.497 local terms energy: -153.731705 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -980.937812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.937812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.937812 (E_RNA) where: Base-Base interactions energy: -680.205 where: short stacking energy: -300.696 Base-Backbone interact. energy: -2.055 local terms energy: -298.678088 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -81.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -953.087109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.087109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.087109 (E_RNA) where: Base-Base interactions energy: -644.392 where: short stacking energy: -278.448 Base-Backbone interact. energy: -1.916 local terms energy: -306.779825 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -862.322347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.322347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.322347 (E_RNA) where: Base-Base interactions energy: -597.385 where: short stacking energy: -258.386 Base-Backbone interact. energy: -1.087 local terms energy: -263.849440 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -76.135 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: 45 Temperature: 1.050000 Total energy: -781.102523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.102523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.102523 (E_RNA) where: Base-Base interactions energy: -537.050 where: short stacking energy: -236.175 Base-Backbone interact. energy: 0.816 local terms energy: -244.868082 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -59.744 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -708.051878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.051878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.051878 (E_RNA) where: Base-Base interactions energy: -457.733 where: short stacking energy: -222.958 Base-Backbone interact. energy: -0.783 local terms energy: -249.536256 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -716.468273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.468273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.468273 (E_RNA) where: Base-Base interactions energy: -475.996 where: short stacking energy: -214.105 Base-Backbone interact. energy: -1.555 local terms energy: -238.917146 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -55.349 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -635.146432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.146432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.146432 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.797 local terms energy: -212.233557 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -32.773 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -510.519815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519815 (E_RNA) where: Base-Base interactions energy: -315.536 where: short stacking energy: -173.599 Base-Backbone interact. energy: -1.479 local terms energy: -193.505481 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -30.196 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: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -354.932888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.932888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.932888 (E_RNA) where: Base-Base interactions energy: -185.872 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.799 local terms energy: -168.262175 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: 1.821 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -317.766997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.766997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.766997 (E_RNA) where: Base-Base interactions energy: -156.333 where: short stacking energy: -104.041 Base-Backbone interact. energy: -2.083 local terms energy: -159.351115 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -976.147508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.147508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.147508 (E_RNA) where: Base-Base interactions energy: -673.097 where: short stacking energy: -302.318 Base-Backbone interact. energy: 2.036 local terms energy: -305.086810 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -90.347 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -956.454722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.454722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.454722 (E_RNA) where: Base-Base interactions energy: -665.052 where: short stacking energy: -287.099 Base-Backbone interact. energy: -0.231 local terms energy: -291.171177 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -78.939 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -851.686191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.686191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.686191 (E_RNA) where: Base-Base interactions energy: -588.448 where: short stacking energy: -265.488 Base-Backbone interact. energy: -1.191 local terms energy: -262.048034 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -69.870 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -831.821050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.821050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.821050 (E_RNA) where: Base-Base interactions energy: -568.105 where: short stacking energy: -251.470 Base-Backbone interact. energy: -1.090 local terms energy: -262.625619 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -707.041254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.041254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.041254 (E_RNA) where: Base-Base interactions energy: -469.656 where: short stacking energy: -226.915 Base-Backbone interact. energy: 0.428 local terms energy: -237.813425 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -35.665 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -620.153543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.153543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.153543 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -202.704 Base-Backbone interact. energy: -1.515 local terms energy: -202.620475 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -673.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.879757 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -212.969 Base-Backbone interact. energy: -2.176 local terms energy: -236.980228 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -488.298846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.298846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.298846 (E_RNA) where: Base-Base interactions energy: -294.880 where: short stacking energy: -147.803 Base-Backbone interact. energy: 0.155 local terms energy: -193.573544 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -329.113110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.113110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.113110 (E_RNA) where: Base-Base interactions energy: -168.266 where: short stacking energy: -125.573 Base-Backbone interact. energy: 0.916 local terms energy: -161.763056 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -294.152276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.152276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.152276 (E_RNA) where: Base-Base interactions energy: -140.237 where: short stacking energy: -81.909 Base-Backbone interact. energy: -1.226 local terms energy: -152.689456 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: 7.816 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -974.111374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.111374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.111374 (E_RNA) where: Base-Base interactions energy: -670.397 where: short stacking energy: -293.076 Base-Backbone interact. energy: -0.738 local terms energy: -302.976989 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -934.020372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.020372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.020372 (E_RNA) where: Base-Base interactions energy: -644.243 where: short stacking energy: -277.007 Base-Backbone interact. energy: -1.624 local terms energy: -288.153225 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -76.062 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -833.308533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.308533 (E_RNA) where: Base-Base interactions energy: -568.187 where: short stacking energy: -244.637 Base-Backbone interact. energy: -0.399 local terms energy: -264.722781 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -65.644 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -824.561535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.561535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.561535 (E_RNA) where: Base-Base interactions energy: -563.656 where: short stacking energy: -256.426 Base-Backbone interact. energy: 0.508 local terms energy: -261.413835 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -738.254016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.254016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.254016 (E_RNA) where: Base-Base interactions energy: -478.893 where: short stacking energy: -231.875 Base-Backbone interact. energy: -0.425 local terms energy: -258.935931 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -65.488 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -657.129161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.129161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.129161 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -179.987 Base-Backbone interact. energy: -1.132 local terms energy: -230.451440 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -565.353154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353154 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -178.580 Base-Backbone interact. energy: 0.441 local terms energy: -197.385587 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -486.264465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.264465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.264465 (E_RNA) where: Base-Base interactions energy: -288.508 where: short stacking energy: -162.585 Base-Backbone interact. energy: -1.826 local terms energy: -195.930597 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -415.573912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.573912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.573912 (E_RNA) where: Base-Base interactions energy: -248.378 where: short stacking energy: -119.071 Base-Backbone interact. energy: 0.489 local terms energy: -167.684730 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -276.996167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.996167 (E_RNA) where: Base-Base interactions energy: -121.160 where: short stacking energy: -88.800 Base-Backbone interact. energy: 4.782 local terms energy: -160.618192 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -963.859154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.859154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.859154 (E_RNA) where: Base-Base interactions energy: -653.833 where: short stacking energy: -286.433 Base-Backbone interact. energy: -3.663 local terms energy: -306.362433 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -934.833635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.833635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.833635 (E_RNA) where: Base-Base interactions energy: -651.888 where: short stacking energy: -278.604 Base-Backbone interact. energy: -2.403 local terms energy: -280.543125 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -865.957354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.957354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.957354 (E_RNA) where: Base-Base interactions energy: -589.866 where: short stacking energy: -250.463 Base-Backbone interact. energy: 1.028 local terms energy: -277.119472 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -65.644 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -817.037329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.037329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.037329 (E_RNA) where: Base-Base interactions energy: -559.563 where: short stacking energy: -229.566 Base-Backbone interact. energy: -2.997 local terms energy: -254.477629 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -65.309 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -709.749494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.749494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.749494 (E_RNA) where: Base-Base interactions energy: -457.282 where: short stacking energy: -217.945 Base-Backbone interact. energy: -0.018 local terms energy: -252.450219 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -663.675735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.675735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.675735 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -217.367 Base-Backbone interact. energy: -1.704 local terms energy: -232.441234 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -38.039 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -601.073538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073538 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -177.460 Base-Backbone interact. energy: 0.375 local terms energy: -212.275164 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -35.048 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -635.834559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.834559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.834559 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -191.911 Base-Backbone interact. energy: -0.187 local terms energy: -197.062087 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -428.162615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.162615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.162615 (E_RNA) where: Base-Base interactions energy: -255.794 where: short stacking energy: -134.501 Base-Backbone interact. energy: -1.198 local terms energy: -171.170326 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -263.587169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.587169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.587169 (E_RNA) where: Base-Base interactions energy: -112.650 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.306 local terms energy: -150.630922 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -10.863 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: 49 Temperature: 0.900000 Total energy: -941.782089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.782089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.782089 (E_RNA) where: Base-Base interactions energy: -650.297 where: short stacking energy: -279.311 Base-Backbone interact. energy: -0.725 local terms energy: -290.760235 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -75.731 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -935.420276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.420276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.420276 (E_RNA) where: Base-Base interactions energy: -659.964 where: short stacking energy: -270.208 Base-Backbone interact. energy: -2.357 local terms energy: -273.098716 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -855.048613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.048613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.048613 (E_RNA) where: Base-Base interactions energy: -576.823 where: short stacking energy: -268.819 Base-Backbone interact. energy: -0.151 local terms energy: -278.074403 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -845.595703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.595703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.595703 (E_RNA) where: Base-Base interactions energy: -577.820 where: short stacking energy: -261.883 Base-Backbone interact. energy: -2.443 local terms energy: -265.332247 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -781.767008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.767008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.767008 (E_RNA) where: Base-Base interactions energy: -504.705 where: short stacking energy: -239.373 Base-Backbone interact. energy: -1.225 local terms energy: -275.836595 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -629.697376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.697376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.697376 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -183.447 Base-Backbone interact. energy: -2.231 local terms energy: -221.446096 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -623.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.172003 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -201.854 Base-Backbone interact. energy: -1.884 local terms energy: -205.752427 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -653.437258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.437258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.437258 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -195.689 Base-Backbone interact. energy: 0.952 local terms energy: -218.710368 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -29.952 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -445.154905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.154905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.154905 (E_RNA) where: Base-Base interactions energy: -247.182 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.027 local terms energy: -197.945564 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -238.838369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.838369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.838369 (E_RNA) where: Base-Base interactions energy: -81.371 where: short stacking energy: -70.722 Base-Backbone interact. energy: 1.350 local terms energy: -158.818016 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -0.304 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -952.912806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.912806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.912806 (E_RNA) where: Base-Base interactions energy: -668.968 where: short stacking energy: -278.611 Base-Backbone interact. energy: -2.614 local terms energy: -281.330549 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -72.856 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -937.915555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.915555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.915555 (E_RNA) where: Base-Base interactions energy: -644.354 where: short stacking energy: -273.450 Base-Backbone interact. energy: -1.135 local terms energy: -292.426394 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -83.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -843.044647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.044647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.044647 (E_RNA) where: Base-Base interactions energy: -574.117 where: short stacking energy: -260.146 Base-Backbone interact. energy: -2.064 local terms energy: -266.864374 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -68.077 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -836.006206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.006206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.006206 (E_RNA) where: Base-Base interactions energy: -559.418 where: short stacking energy: -240.804 Base-Backbone interact. energy: -1.154 local terms energy: -275.433954 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -729.538042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.538042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.538042 (E_RNA) where: Base-Base interactions energy: -475.249 where: short stacking energy: -219.843 Base-Backbone interact. energy: 0.249 local terms energy: -254.537424 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -619.147639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.147639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.147639 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -192.778 Base-Backbone interact. energy: -1.349 local terms energy: -215.687332 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -640.111256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.111256 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -198.300 Base-Backbone interact. energy: -1.651 local terms energy: -216.475979 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -30.988 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -661.998652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.998652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.998652 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -193.627 Base-Backbone interact. energy: 1.686 local terms energy: -225.364142 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -460.571254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.571254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.571254 (E_RNA) where: Base-Base interactions energy: -284.580 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.893 local terms energy: -175.098403 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -25.919 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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -236.106748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.106748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.106748 (E_RNA) where: Base-Base interactions energy: -79.142 where: short stacking energy: -62.979 Base-Backbone interact. energy: -0.657 local terms energy: -156.307907 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -970.248548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.248548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.248548 (E_RNA) where: Base-Base interactions energy: -692.485 where: short stacking energy: -287.149 Base-Backbone interact. energy: -0.399 local terms energy: -277.365279 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -949.307097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.307097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.307097 (E_RNA) where: Base-Base interactions energy: -658.757 where: short stacking energy: -274.539 Base-Backbone interact. energy: 0.432 local terms energy: -290.981983 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -75.643 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -841.857599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.857599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.857599 (E_RNA) where: Base-Base interactions energy: -575.912 where: short stacking energy: -264.304 Base-Backbone interact. energy: -0.322 local terms energy: -265.623063 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -69.314 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -818.217926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.217926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.217926 (E_RNA) where: Base-Base interactions energy: -544.591 where: short stacking energy: -247.188 Base-Backbone interact. energy: -1.016 local terms energy: -272.610518 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -721.509705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.509705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.509705 (E_RNA) where: Base-Base interactions energy: -471.673 where: short stacking energy: -220.248 Base-Backbone interact. energy: 0.602 local terms energy: -250.438238 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -661.836267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.836267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.836267 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -201.742 Base-Backbone interact. energy: 0.057 local terms energy: -257.928498 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -589.414355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414355 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -175.176 Base-Backbone interact. energy: -0.465 local terms energy: -201.383260 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -671.254553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.254553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.254553 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -186.453 Base-Backbone interact. energy: -0.945 local terms energy: -230.653141 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -480.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682783 (E_RNA) where: Base-Base interactions energy: -266.897 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.195 local terms energy: -213.590847 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -262.137130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.137130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.137130 (E_RNA) where: Base-Base interactions energy: -116.156 where: short stacking energy: -87.175 Base-Backbone interact. energy: 1.072 local terms energy: -147.053250 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: 6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -985.564187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.564187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.564187 (E_RNA) where: Base-Base interactions energy: -690.545 where: short stacking energy: -288.973 Base-Backbone interact. energy: -0.523 local terms energy: -294.496213 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -76.067 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: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -924.904033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.904033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.904033 (E_RNA) where: Base-Base interactions energy: -651.058 where: short stacking energy: -281.090 Base-Backbone interact. energy: -1.186 local terms energy: -272.660026 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -870.589419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.589419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.589419 (E_RNA) where: Base-Base interactions energy: -597.802 where: short stacking energy: -264.450 Base-Backbone interact. energy: -3.877 local terms energy: -268.910359 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -819.650995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.650995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.650995 (E_RNA) where: Base-Base interactions energy: -552.753 where: short stacking energy: -239.245 Base-Backbone interact. energy: -0.109 local terms energy: -266.789693 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -735.575415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.575415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.575415 (E_RNA) where: Base-Base interactions energy: -486.477 where: short stacking energy: -229.917 Base-Backbone interact. energy: -1.601 local terms energy: -247.497642 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -54.958 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -639.436143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.436143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.436143 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -224.277 Base-Backbone interact. energy: -0.730 local terms energy: -230.790413 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -667.119468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.119468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.119468 (E_RNA) where: Base-Base interactions energy: -442.941 where: short stacking energy: -205.224 Base-Backbone interact. energy: 0.495 local terms energy: -224.674007 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -605.441976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.441976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.441976 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -181.166 Base-Backbone interact. energy: 0.468 local terms energy: -220.742363 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -376.355421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.355421 (E_RNA) where: Base-Base interactions energy: -208.089 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.802 local terms energy: -167.465074 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: 2.242 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -242.227039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.227039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.227039 (E_RNA) where: Base-Base interactions energy: -95.096 where: short stacking energy: -85.812 Base-Backbone interact. energy: -1.032 local terms energy: -146.098591 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: 13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -987.393128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.393128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.393128 (E_RNA) where: Base-Base interactions energy: -703.133 where: short stacking energy: -275.518 Base-Backbone interact. energy: -2.779 local terms energy: -281.481391 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -79.468 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: 53 Temperature: 0.950000 Total energy: -907.775561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.775561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.775561 (E_RNA) where: Base-Base interactions energy: -640.857 where: short stacking energy: -273.576 Base-Backbone interact. energy: -2.006 local terms energy: -264.912505 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -831.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.819884 (E_RNA) where: Base-Base interactions energy: -574.431 where: short stacking energy: -256.779 Base-Backbone interact. energy: -0.896 local terms energy: -256.492411 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -835.203662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.203662 (E_RNA) where: Base-Base interactions energy: -571.414 where: short stacking energy: -250.439 Base-Backbone interact. energy: -1.752 local terms energy: -262.037360 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -782.091725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.091725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.091725 (E_RNA) where: Base-Base interactions energy: -533.285 where: short stacking energy: -237.381 Base-Backbone interact. energy: -2.556 local terms energy: -246.250683 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -726.462083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.462083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.462083 (E_RNA) where: Base-Base interactions energy: -498.280 where: short stacking energy: -211.314 Base-Backbone interact. energy: -0.743 local terms energy: -227.438758 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -51.901 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -620.384027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.384027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384027 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -187.457 Base-Backbone interact. energy: -1.115 local terms energy: -221.237297 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -28.781 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -605.232027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.232027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232027 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -184.039 Base-Backbone interact. energy: -1.073 local terms energy: -205.686367 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -401.963826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.963826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.963826 (E_RNA) where: Base-Base interactions energy: -220.838 where: short stacking energy: -105.824 Base-Backbone interact. energy: -1.582 local terms energy: -179.543089 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -5.592 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -249.340793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.340793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.340793 (E_RNA) where: Base-Base interactions energy: -105.608 where: short stacking energy: -93.597 Base-Backbone interact. energy: -1.251 local terms energy: -142.482595 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -983.410949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.410949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.410949 (E_RNA) where: Base-Base interactions energy: -679.773 where: short stacking energy: -279.398 Base-Backbone interact. energy: -2.900 local terms energy: -300.738594 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -77.337 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -912.057395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.057395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.057395 (E_RNA) where: Base-Base interactions energy: -619.377 where: short stacking energy: -276.902 Base-Backbone interact. energy: -0.331 local terms energy: -292.349058 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -84.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -853.788820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.788820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.788820 (E_RNA) where: Base-Base interactions energy: -575.090 where: short stacking energy: -251.645 Base-Backbone interact. energy: -1.592 local terms energy: -277.106861 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -835.501281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.501281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.501281 (E_RNA) where: Base-Base interactions energy: -583.552 where: short stacking energy: -255.404 Base-Backbone interact. energy: -1.986 local terms energy: -249.962895 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -751.736365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.736365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.736365 (E_RNA) where: Base-Base interactions energy: -512.871 where: short stacking energy: -223.656 Base-Backbone interact. energy: -0.277 local terms energy: -238.588919 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -726.857779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.857779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.857779 (E_RNA) where: Base-Base interactions energy: -486.206 where: short stacking energy: -206.812 Base-Backbone interact. energy: -0.077 local terms energy: -240.574906 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -630.306209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.306209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.306209 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -217.109 Base-Backbone interact. energy: -0.502 local terms energy: -235.220961 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -552.129361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.129361 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -164.451 Base-Backbone interact. energy: -3.667 local terms energy: -190.195899 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -14.097 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -376.433047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.433047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.433047 (E_RNA) where: Base-Base interactions energy: -213.147 where: short stacking energy: -117.871 Base-Backbone interact. energy: -2.256 local terms energy: -161.030653 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -232.960446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.960446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.960446 (E_RNA) where: Base-Base interactions energy: -81.858 where: short stacking energy: -81.043 Base-Backbone interact. energy: 1.744 local terms energy: -152.845749 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -981.244044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.244044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.244044 (E_RNA) where: Base-Base interactions energy: -696.797 where: short stacking energy: -283.493 Base-Backbone interact. energy: -1.765 local terms energy: -282.681608 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -76.384 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -918.602095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.602095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.602095 (E_RNA) where: Base-Base interactions energy: -623.507 where: short stacking energy: -266.306 Base-Backbone interact. energy: -0.974 local terms energy: -294.120305 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -77.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -840.929200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.929200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.929200 (E_RNA) where: Base-Base interactions energy: -568.744 where: short stacking energy: -254.587 Base-Backbone interact. energy: -1.941 local terms energy: -270.244588 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -71.160 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -835.029146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.029146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.029146 (E_RNA) where: Base-Base interactions energy: -572.757 where: short stacking energy: -245.169 Base-Backbone interact. energy: 1.282 local terms energy: -263.553850 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -721.719944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.719944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.719944 (E_RNA) where: Base-Base interactions energy: -474.476 where: short stacking energy: -218.596 Base-Backbone interact. energy: -0.091 local terms energy: -247.152399 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -744.838266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.838266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.838266 (E_RNA) where: Base-Base interactions energy: -493.782 where: short stacking energy: -227.826 Base-Backbone interact. energy: -1.510 local terms energy: -249.546008 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -52.475 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: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -621.639867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.639867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.639867 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -192.368 Base-Backbone interact. energy: -1.174 local terms energy: -223.109685 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -602.971879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.971879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971879 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -188.329 Base-Backbone interact. energy: 2.318 local terms energy: -201.138404 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -340.158898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.158898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.158898 (E_RNA) where: Base-Base interactions energy: -178.108 where: short stacking energy: -109.307 Base-Backbone interact. energy: 1.523 local terms energy: -163.574427 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -254.560087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.560087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.560087 (E_RNA) where: Base-Base interactions energy: -108.724 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.078 local terms energy: -145.758837 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -985.329334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.329334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.329334 (E_RNA) where: Base-Base interactions energy: -684.854 where: short stacking energy: -285.222 Base-Backbone interact. energy: -1.919 local terms energy: -298.556880 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -80.078 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -901.585236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.585236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.585236 (E_RNA) where: Base-Base interactions energy: -626.621 where: short stacking energy: -261.519 Base-Backbone interact. energy: -2.824 local terms energy: -272.140351 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -70.392 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: 56 Temperature: 1.000000 Total energy: -860.127642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.127642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.127642 (E_RNA) where: Base-Base interactions energy: -590.572 where: short stacking energy: -261.236 Base-Backbone interact. energy: -1.894 local terms energy: -267.661893 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -73.857 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -814.785806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.785806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.785806 (E_RNA) where: Base-Base interactions energy: -547.563 where: short stacking energy: -236.302 Base-Backbone interact. energy: -1.317 local terms energy: -265.906130 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -785.471507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.471507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.471507 (E_RNA) where: Base-Base interactions energy: -536.304 where: short stacking energy: -237.208 Base-Backbone interact. energy: 0.282 local terms energy: -249.449381 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -64.918 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: 56 Temperature: 1.150000 Total energy: -731.385243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.385243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.385243 (E_RNA) where: Base-Base interactions energy: -483.597 where: short stacking energy: -238.571 Base-Backbone interact. energy: -0.880 local terms energy: -246.908654 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -648.575313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.575313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.575313 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -189.590 Base-Backbone interact. energy: 0.652 local terms energy: -207.879450 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -605.008586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008586 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -188.928 Base-Backbone interact. energy: -1.858 local terms energy: -212.272372 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -270.180185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.180185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.180185 (E_RNA) where: Base-Base interactions energy: -110.189 where: short stacking energy: -96.316 Base-Backbone interact. energy: 0.082 local terms energy: -160.073211 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -326.657815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657815 (E_RNA) where: Base-Base interactions energy: -168.215 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.034 local terms energy: -158.408009 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -10.765 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -972.780106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.780106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.780106 (E_RNA) where: Base-Base interactions energy: -668.014 where: short stacking energy: -276.988 Base-Backbone interact. energy: -1.921 local terms energy: -302.845819 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -81.507 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -892.946050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.946050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.946050 (E_RNA) where: Base-Base interactions energy: -613.723 where: short stacking energy: -251.255 Base-Backbone interact. energy: -1.958 local terms energy: -277.265136 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -863.664711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.664711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.664711 (E_RNA) where: Base-Base interactions energy: -584.013 where: short stacking energy: -256.795 Base-Backbone interact. energy: -0.759 local terms energy: -278.893421 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -829.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.900298 (E_RNA) where: Base-Base interactions energy: -586.103 where: short stacking energy: -256.028 Base-Backbone interact. energy: -2.184 local terms energy: -241.613741 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -808.676525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.676525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.676525 (E_RNA) where: Base-Base interactions energy: -545.119 where: short stacking energy: -232.644 Base-Backbone interact. energy: -1.127 local terms energy: -262.430433 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -56.445 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: 57 Temperature: 1.150000 Total energy: -718.306321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.306321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.306321 (E_RNA) where: Base-Base interactions energy: -474.277 where: short stacking energy: -214.274 Base-Backbone interact. energy: -2.981 local terms energy: -241.047715 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -57.945 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -620.467460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.467460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.467460 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -184.180 Base-Backbone interact. energy: -2.003 local terms energy: -205.636390 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -579.424161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424161 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -173.881 Base-Backbone interact. energy: -1.886 local terms energy: -221.547659 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -32.991 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -281.402345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.402345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.402345 (E_RNA) where: Base-Base interactions energy: -117.785 where: short stacking energy: -107.135 Base-Backbone interact. energy: -1.895 local terms energy: -161.722030 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -315.320182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.320182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.320182 (E_RNA) where: Base-Base interactions energy: -162.384 where: short stacking energy: -85.211 Base-Backbone interact. energy: 2.021 local terms energy: -154.956661 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -4.823 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -970.295770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.295770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.295770 (E_RNA) where: Base-Base interactions energy: -665.318 where: short stacking energy: -297.978 Base-Backbone interact. energy: -2.409 local terms energy: -302.568849 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -75.119 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -910.449178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.449178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.449178 (E_RNA) where: Base-Base interactions energy: -635.814 where: short stacking energy: -268.680 Base-Backbone interact. energy: -1.322 local terms energy: -273.312848 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -74.871 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -878.336418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.336418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.336418 (E_RNA) where: Base-Base interactions energy: -595.966 where: short stacking energy: -271.451 Base-Backbone interact. energy: -2.583 local terms energy: -279.787726 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -78.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -821.152534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.152534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.152534 (E_RNA) where: Base-Base interactions energy: -545.653 where: short stacking energy: -245.733 Base-Backbone interact. energy: -1.299 local terms energy: -274.200471 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -66.441 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: 58 Temperature: 1.100000 Total energy: -810.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.962070 (E_RNA) where: Base-Base interactions energy: -561.413 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.547 local terms energy: -249.002187 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -748.295997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.295997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.295997 (E_RNA) where: Base-Base interactions energy: -516.641 where: short stacking energy: -238.877 Base-Backbone interact. energy: -2.055 local terms energy: -229.599601 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -647.789537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.789537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.789537 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -198.058 Base-Backbone interact. energy: 0.828 local terms energy: -240.387207 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -54.311 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -584.692996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.692996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.692996 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.905 local terms energy: -200.786471 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -342.131273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.131273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.131273 (E_RNA) where: Base-Base interactions energy: -176.506 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.815 local terms energy: -164.810526 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -12.640 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -252.410020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.410020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.410020 (E_RNA) where: Base-Base interactions energy: -106.036 where: short stacking energy: -86.813 Base-Backbone interact. energy: -2.604 local terms energy: -143.770482 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: 3.397 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -977.748385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.748385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.748385 (E_RNA) where: Base-Base interactions energy: -682.749 where: short stacking energy: -289.376 Base-Backbone interact. energy: -2.859 local terms energy: -292.140293 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -914.711665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.711665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.711665 (E_RNA) where: Base-Base interactions energy: -627.551 where: short stacking energy: -262.171 Base-Backbone interact. energy: -1.353 local terms energy: -285.806934 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -70.295 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -873.482233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.482233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.482233 (E_RNA) where: Base-Base interactions energy: -588.284 where: short stacking energy: -270.293 Base-Backbone interact. energy: -0.777 local terms energy: -284.421377 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -79.540 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -833.047801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.047801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.047801 (E_RNA) where: Base-Base interactions energy: -577.017 where: short stacking energy: -247.864 Base-Backbone interact. energy: -0.415 local terms energy: -255.616166 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -840.296354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.296354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.296354 (E_RNA) where: Base-Base interactions energy: -576.171 where: short stacking energy: -257.202 Base-Backbone interact. energy: -2.037 local terms energy: -262.088690 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -728.809675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.809675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.809675 (E_RNA) where: Base-Base interactions energy: -490.483 where: short stacking energy: -219.343 Base-Backbone interact. energy: -1.341 local terms energy: -236.985649 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -613.612452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.612452 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -186.852 Base-Backbone interact. energy: 0.996 local terms energy: -201.789126 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -553.720021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720021 (E_RNA) where: Base-Base interactions energy: -345.909 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.821 local terms energy: -206.989932 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -337.208259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.208259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.208259 (E_RNA) where: Base-Base interactions energy: -153.070 where: short stacking energy: -100.709 Base-Backbone interact. energy: -1.057 local terms energy: -183.081931 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -259.957463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.957463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.957463 (E_RNA) where: Base-Base interactions energy: -109.627 where: short stacking energy: -86.229 Base-Backbone interact. energy: 9.688 local terms energy: -160.017936 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -975.746036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.746036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.746036 (E_RNA) where: Base-Base interactions energy: -682.753 where: short stacking energy: -286.177 Base-Backbone interact. energy: -2.006 local terms energy: -290.987338 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -76.009 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -904.145040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.145040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.145040 (E_RNA) where: Base-Base interactions energy: -608.512 where: short stacking energy: -272.918 Base-Backbone interact. energy: -1.397 local terms energy: -294.235629 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -870.472689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.472689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.472689 (E_RNA) where: Base-Base interactions energy: -587.288 where: short stacking energy: -248.975 Base-Backbone interact. energy: -1.325 local terms energy: -281.858879 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -797.390597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.390597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.390597 (E_RNA) where: Base-Base interactions energy: -550.410 where: short stacking energy: -233.231 Base-Backbone interact. energy: -0.942 local terms energy: -246.039345 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -70.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -781.705758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.705758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.705758 (E_RNA) where: Base-Base interactions energy: -529.072 where: short stacking energy: -233.164 Base-Backbone interact. energy: -1.131 local terms energy: -251.502009 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -62.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -691.984064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.984064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.984064 (E_RNA) where: Base-Base interactions energy: -462.162 where: short stacking energy: -200.956 Base-Backbone interact. energy: -0.932 local terms energy: -228.890366 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -35.896 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: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -633.112138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.112138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.112138 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -176.322 Base-Backbone interact. energy: -1.709 local terms energy: -240.399938 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -566.884997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884997 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -163.312 Base-Backbone interact. energy: -2.435 local terms energy: -209.221384 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -29.441 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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -335.413103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.413103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.413103 (E_RNA) where: Base-Base interactions energy: -160.063 where: short stacking energy: -105.261 Base-Backbone interact. energy: -1.460 local terms energy: -173.889288 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -28.058 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -326.055406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.055406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.055406 (E_RNA) where: Base-Base interactions energy: -167.582 where: short stacking energy: -94.026 Base-Backbone interact. energy: -0.874 local terms energy: -157.599261 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -30.579 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -978.219084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.219084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.219084 (E_RNA) where: Base-Base interactions energy: -676.051 where: short stacking energy: -300.266 Base-Backbone interact. energy: 0.005 local terms energy: -302.172372 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -81.601 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: 61 Temperature: 0.950000 Total energy: -926.493335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.493335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.493335 (E_RNA) where: Base-Base interactions energy: -645.845 where: short stacking energy: -273.957 Base-Backbone interact. energy: -0.124 local terms energy: -280.524566 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -79.807 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: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -887.717473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.717473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.717473 (E_RNA) where: Base-Base interactions energy: -618.733 where: short stacking energy: -266.850 Base-Backbone interact. energy: -1.470 local terms energy: -267.514889 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -73.519 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -802.897312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.897312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.897312 (E_RNA) where: Base-Base interactions energy: -534.733 where: short stacking energy: -219.273 Base-Backbone interact. energy: -2.334 local terms energy: -265.830659 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -790.256936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.256936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.256936 (E_RNA) where: Base-Base interactions energy: -526.535 where: short stacking energy: -255.219 Base-Backbone interact. energy: -0.794 local terms energy: -262.927177 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -764.925707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.925707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.925707 (E_RNA) where: Base-Base interactions energy: -512.631 where: short stacking energy: -226.282 Base-Backbone interact. energy: -1.532 local terms energy: -250.762914 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -54.306 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -594.424070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424070 (E_RNA) where: Base-Base interactions energy: -378.359 where: short stacking energy: -182.839 Base-Backbone interact. energy: -1.267 local terms energy: -214.797902 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -33.561 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -566.987825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987825 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.667 local terms energy: -207.547659 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -30.470 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -319.301795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.301795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.301795 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -98.426 Base-Backbone interact. energy: 2.975 local terms energy: -155.531485 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: 3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -258.253050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.253050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.253050 (E_RNA) where: Base-Base interactions energy: -103.947 where: short stacking energy: -89.770 Base-Backbone interact. energy: -1.785 local terms energy: -152.520395 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: 1.540 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: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -943.547235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.547235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.547235 (E_RNA) where: Base-Base interactions energy: -659.805 where: short stacking energy: -281.558 Base-Backbone interact. energy: -1.669 local terms energy: -282.073638 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -947.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.779612 (E_RNA) where: Base-Base interactions energy: -677.840 where: short stacking energy: -279.289 Base-Backbone interact. energy: -3.739 local terms energy: -266.200442 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -76.836 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -883.700667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.700667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.700667 (E_RNA) where: Base-Base interactions energy: -625.036 where: short stacking energy: -260.262 Base-Backbone interact. energy: 0.600 local terms energy: -259.265403 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -71.780 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: 62 Temperature: 1.050000 Total energy: -803.254894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.254894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.254894 (E_RNA) where: Base-Base interactions energy: -543.970 where: short stacking energy: -248.305 Base-Backbone interact. energy: -2.500 local terms energy: -256.784714 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -770.162194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.162194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.162194 (E_RNA) where: Base-Base interactions energy: -512.564 where: short stacking energy: -224.670 Base-Backbone interact. energy: -0.270 local terms energy: -257.328344 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -734.293068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.293068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.293068 (E_RNA) where: Base-Base interactions energy: -466.300 where: short stacking energy: -232.973 Base-Backbone interact. energy: -0.843 local terms energy: -267.150791 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -579.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340202 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -190.660 Base-Backbone interact. energy: -1.949 local terms energy: -211.129795 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -578.124563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124563 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -192.375 Base-Backbone interact. energy: 3.222 local terms energy: -208.571421 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -26.084 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: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -313.657852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.657852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.657852 (E_RNA) where: Base-Base interactions energy: -167.043 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.001 local terms energy: -146.613719 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: 9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -238.292124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.292124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.292124 (E_RNA) where: Base-Base interactions energy: -89.756 where: short stacking energy: -84.001 Base-Backbone interact. energy: 0.831 local terms energy: -149.366347 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: 14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -937.188717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.188717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.188717 (E_RNA) where: Base-Base interactions energy: -631.844 where: short stacking energy: -273.743 Base-Backbone interact. energy: 0.319 local terms energy: -305.663829 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -80.050 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: 63 Temperature: 0.950000 Total energy: -949.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.711542 (E_RNA) where: Base-Base interactions energy: -669.337 where: short stacking energy: -275.886 Base-Backbone interact. energy: -1.055 local terms energy: -279.319465 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -907.684468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.684468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.684468 (E_RNA) where: Base-Base interactions energy: -630.208 where: short stacking energy: -278.718 Base-Backbone interact. energy: -2.079 local terms energy: -275.398297 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -837.842223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.842223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.842223 (E_RNA) where: Base-Base interactions energy: -567.204 where: short stacking energy: -260.531 Base-Backbone interact. energy: -1.449 local terms energy: -269.189385 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -70.769 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -791.909636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.909636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.909636 (E_RNA) where: Base-Base interactions energy: -536.137 where: short stacking energy: -247.619 Base-Backbone interact. energy: -1.165 local terms energy: -254.607295 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -63.604 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -708.898684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.898684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.898684 (E_RNA) where: Base-Base interactions energy: -462.164 where: short stacking energy: -217.704 Base-Backbone interact. energy: -1.212 local terms energy: -245.522727 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -57.696 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: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -580.558082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558082 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -189.166 Base-Backbone interact. energy: 0.930 local terms energy: -199.469931 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -571.377257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377257 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -172.888 Base-Backbone interact. energy: -1.187 local terms energy: -192.560580 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -344.511301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.511301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.511301 (E_RNA) where: Base-Base interactions energy: -183.433 where: short stacking energy: -119.095 Base-Backbone interact. energy: 0.603 local terms energy: -161.680745 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -235.745205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.745205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745205 (E_RNA) where: Base-Base interactions energy: -72.299 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.501 local terms energy: -162.945643 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: 7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -989.427603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.427603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.427603 (E_RNA) where: Base-Base interactions energy: -700.726 where: short stacking energy: -277.967 Base-Backbone interact. energy: -2.642 local terms energy: -286.059595 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -916.866386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.866386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.866386 (E_RNA) where: Base-Base interactions energy: -616.030 where: short stacking energy: -270.367 Base-Backbone interact. energy: -0.164 local terms energy: -300.671494 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -891.351909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.351909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.351909 (E_RNA) where: Base-Base interactions energy: -599.441 where: short stacking energy: -261.729 Base-Backbone interact. energy: -2.279 local terms energy: -289.631842 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -78.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -812.978317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.978317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.978317 (E_RNA) where: Base-Base interactions energy: -539.238 where: short stacking energy: -249.614 Base-Backbone interact. energy: -0.661 local terms energy: -273.079944 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -773.834625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.834625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.834625 (E_RNA) where: Base-Base interactions energy: -533.889 where: short stacking energy: -245.139 Base-Backbone interact. energy: 0.132 local terms energy: -240.077411 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -738.798989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.798989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.798989 (E_RNA) where: Base-Base interactions energy: -478.021 where: short stacking energy: -242.327 Base-Backbone interact. energy: -0.424 local terms energy: -260.353695 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -575.545618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545618 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -176.560 Base-Backbone interact. energy: -1.773 local terms energy: -226.632545 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -38.183 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -582.458878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458878 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.989 local terms energy: -198.464731 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -341.186817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.186817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.186817 (E_RNA) where: Base-Base interactions energy: -180.658 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.773 local terms energy: -159.755975 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -17.103 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: 64 Temperature: 1.350000 Total energy: -250.952910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.952910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.952910 (E_RNA) where: Base-Base interactions energy: -99.317 where: short stacking energy: -71.989 Base-Backbone interact. energy: 1.977 local terms energy: -153.613173 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: 9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -971.882897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.882897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.882897 (E_RNA) where: Base-Base interactions energy: -694.208 where: short stacking energy: -269.601 Base-Backbone interact. energy: -2.598 local terms energy: -275.077063 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -930.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.178294 (E_RNA) where: Base-Base interactions energy: -641.198 where: short stacking energy: -279.718 Base-Backbone interact. energy: -1.643 local terms energy: -287.337542 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -74.866 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -894.372292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.372292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.372292 (E_RNA) where: Base-Base interactions energy: -596.839 where: short stacking energy: -260.629 Base-Backbone interact. energy: -2.046 local terms energy: -295.487137 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -73.561 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -797.189687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.189687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.189687 (E_RNA) where: Base-Base interactions energy: -555.254 where: short stacking energy: -244.869 Base-Backbone interact. energy: -1.732 local terms energy: -240.204398 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -60.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -813.949041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.949041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.949041 (E_RNA) where: Base-Base interactions energy: -549.294 where: short stacking energy: -236.550 Base-Backbone interact. energy: -0.916 local terms energy: -263.738477 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -68.205 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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -726.278179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.278179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.278179 (E_RNA) where: Base-Base interactions energy: -501.748 where: short stacking energy: -211.383 Base-Backbone interact. energy: 0.061 local terms energy: -224.591192 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -590.014967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014967 (E_RNA) where: Base-Base interactions energy: -355.757 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.241 local terms energy: -234.017634 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -608.924407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.924407 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -183.342 Base-Backbone interact. energy: 0.122 local terms energy: -206.534153 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -24.571 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -325.432231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.432231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.432231 (E_RNA) where: Base-Base interactions energy: -168.043 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.225 local terms energy: -157.164395 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -331.135236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.135236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.135236 (E_RNA) where: Base-Base interactions energy: -195.981 where: short stacking energy: -113.699 Base-Backbone interact. energy: 4.401 local terms energy: -139.554938 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -958.371892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.371892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.371892 (E_RNA) where: Base-Base interactions energy: -662.024 where: short stacking energy: -268.396 Base-Backbone interact. energy: -2.008 local terms energy: -294.339351 where: bonds (distance) C4'-P energy: -64.568 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -75.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -914.433798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.433798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.433798 (E_RNA) where: Base-Base interactions energy: -626.933 where: short stacking energy: -269.913 Base-Backbone interact. energy: -0.634 local terms energy: -286.866279 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -74.442 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -888.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.659849 (E_RNA) where: Base-Base interactions energy: -597.650 where: short stacking energy: -254.950 Base-Backbone interact. energy: -1.387 local terms energy: -289.622847 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -66.692 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -788.119754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.119754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.119754 (E_RNA) where: Base-Base interactions energy: -532.335 where: short stacking energy: -243.400 Base-Backbone interact. energy: -2.234 local terms energy: -253.550484 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -58.252 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -824.997195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.997195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.997195 (E_RNA) where: Base-Base interactions energy: -548.193 where: short stacking energy: -252.532 Base-Backbone interact. energy: -0.263 local terms energy: -276.541203 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -734.262994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.262994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.262994 (E_RNA) where: Base-Base interactions energy: -498.270 where: short stacking energy: -215.073 Base-Backbone interact. energy: -0.192 local terms energy: -235.800663 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -686.932513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.932513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.932513 (E_RNA) where: Base-Base interactions energy: -467.934 where: short stacking energy: -211.783 Base-Backbone interact. energy: 1.148 local terms energy: -220.147199 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -575.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843264 (E_RNA) where: Base-Base interactions energy: -372.879 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.184 local terms energy: -202.780548 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -355.662551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.662551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.662551 (E_RNA) where: Base-Base interactions energy: -188.164 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.067 local terms energy: -167.431630 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -12.157 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: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -317.174230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.174230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.174230 (E_RNA) where: Base-Base interactions energy: -134.036 where: short stacking energy: -91.734 Base-Backbone interact. energy: 1.143 local terms energy: -184.281399 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -5.202 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -967.561762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.561762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.561762 (E_RNA) where: Base-Base interactions energy: -686.247 where: short stacking energy: -288.032 Base-Backbone interact. energy: -0.342 local terms energy: -280.973097 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -908.872241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.872241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.872241 (E_RNA) where: Base-Base interactions energy: -631.437 where: short stacking energy: -273.008 Base-Backbone interact. energy: -1.170 local terms energy: -276.264689 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -79.121 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -916.913217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.913217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.913217 (E_RNA) where: Base-Base interactions energy: -630.666 where: short stacking energy: -275.377 Base-Backbone interact. energy: -0.847 local terms energy: -285.400223 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -77.529 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -841.305279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.305279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.305279 (E_RNA) where: Base-Base interactions energy: -584.341 where: short stacking energy: -266.763 Base-Backbone interact. energy: 0.351 local terms energy: -257.316061 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -77.485 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: 67 Temperature: 1.100000 Total energy: -779.379052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.379052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.379052 (E_RNA) where: Base-Base interactions energy: -521.487 where: short stacking energy: -229.665 Base-Backbone interact. energy: -1.857 local terms energy: -256.035108 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -61.779 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -732.711106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.711106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.711106 (E_RNA) where: Base-Base interactions energy: -498.999 where: short stacking energy: -223.767 Base-Backbone interact. energy: -0.869 local terms energy: -232.843103 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -686.108677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.108677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108677 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -196.534 Base-Backbone interact. energy: -0.134 local terms energy: -214.729418 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -549.785554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785554 (E_RNA) where: Base-Base interactions energy: -349.700 where: short stacking energy: -164.788 Base-Backbone interact. energy: -1.090 local terms energy: -198.995062 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -332.252842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.252842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.252842 (E_RNA) where: Base-Base interactions energy: -168.900 where: short stacking energy: -93.066 Base-Backbone interact. energy: 1.546 local terms energy: -164.898737 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -32.336 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -319.014746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.014746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.014746 (E_RNA) where: Base-Base interactions energy: -170.629 where: short stacking energy: -99.321 Base-Backbone interact. energy: -1.082 local terms energy: -147.303636 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: 2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -979.869632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.869632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.869632 (E_RNA) where: Base-Base interactions energy: -675.623 where: short stacking energy: -253.054 Base-Backbone interact. energy: -0.991 local terms energy: -303.254884 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -65.120 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -918.281292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.281292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.281292 (E_RNA) where: Base-Base interactions energy: -624.205 where: short stacking energy: -273.025 Base-Backbone interact. energy: -1.214 local terms energy: -292.862624 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -901.912863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.912863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.912863 (E_RNA) where: Base-Base interactions energy: -623.683 where: short stacking energy: -270.823 Base-Backbone interact. energy: 0.708 local terms energy: -278.937821 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -853.485864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.485864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.485864 (E_RNA) where: Base-Base interactions energy: -584.308 where: short stacking energy: -264.902 Base-Backbone interact. energy: -0.365 local terms energy: -268.813204 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -76.350 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -771.731720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.731720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.731720 (E_RNA) where: Base-Base interactions energy: -514.781 where: short stacking energy: -239.707 Base-Backbone interact. energy: -1.539 local terms energy: -255.411046 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -785.593290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.593290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.593290 (E_RNA) where: Base-Base interactions energy: -532.839 where: short stacking energy: -227.541 Base-Backbone interact. energy: -0.866 local terms energy: -251.888201 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -721.417033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.417033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.417033 (E_RNA) where: Base-Base interactions energy: -485.702 where: short stacking energy: -225.976 Base-Backbone interact. energy: -1.936 local terms energy: -233.778865 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -566.557427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557427 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -164.564 Base-Backbone interact. energy: -1.199 local terms energy: -196.932454 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -360.299270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.299270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.299270 (E_RNA) where: Base-Base interactions energy: -198.221 where: short stacking energy: -118.704 Base-Backbone interact. energy: -1.087 local terms energy: -160.991530 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -315.998243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.998243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.998243 (E_RNA) where: Base-Base interactions energy: -170.345 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.768 local terms energy: -144.885968 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: 6.012 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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -994.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.664776 (E_RNA) where: Base-Base interactions energy: -698.228 where: short stacking energy: -283.371 Base-Backbone interact. energy: -2.894 local terms energy: -293.541812 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -910.310087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.310087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.310087 (E_RNA) where: Base-Base interactions energy: -627.758 where: short stacking energy: -262.896 Base-Backbone interact. energy: -2.094 local terms energy: -280.457869 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -907.156634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.156634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.156634 (E_RNA) where: Base-Base interactions energy: -621.782 where: short stacking energy: -271.009 Base-Backbone interact. energy: -2.914 local terms energy: -282.460405 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -74.837 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -847.050787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.050787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.050787 (E_RNA) where: Base-Base interactions energy: -577.406 where: short stacking energy: -256.010 Base-Backbone interact. energy: -0.988 local terms energy: -268.656978 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -72.707 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: 69 Temperature: 1.100000 Total energy: -774.119011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.119011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.119011 (E_RNA) where: Base-Base interactions energy: -501.710 where: short stacking energy: -256.045 Base-Backbone interact. energy: -1.956 local terms energy: -270.453450 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -773.017219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.017219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.017219 (E_RNA) where: Base-Base interactions energy: -516.331 where: short stacking energy: -236.233 Base-Backbone interact. energy: 3.695 local terms energy: -260.381384 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -59.349 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -728.209674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.209674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.209674 (E_RNA) where: Base-Base interactions energy: -487.013 where: short stacking energy: -231.296 Base-Backbone interact. energy: -0.745 local terms energy: -240.451709 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -521.223803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.223803 (E_RNA) where: Base-Base interactions energy: -326.098 where: short stacking energy: -181.297 Base-Backbone interact. energy: -1.129 local terms energy: -193.996719 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -41.535 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -370.792600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.792600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.792600 (E_RNA) where: Base-Base interactions energy: -214.157 where: short stacking energy: -114.270 Base-Backbone interact. energy: 3.177 local terms energy: -159.812644 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -277.269061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269061 (E_RNA) where: Base-Base interactions energy: -118.212 where: short stacking energy: -68.234 Base-Backbone interact. energy: -0.765 local terms energy: -158.292131 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: 11.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -999.952195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.952195 (E_RNA) where: Base-Base interactions energy: -695.772 where: short stacking energy: -288.063 Base-Backbone interact. energy: -1.595 local terms energy: -302.584611 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -85.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -908.769457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.769457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.769457 (E_RNA) where: Base-Base interactions energy: -607.193 where: short stacking energy: -267.615 Base-Backbone interact. energy: -0.674 local terms energy: -300.903320 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -922.329204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.329204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.329204 (E_RNA) where: Base-Base interactions energy: -623.570 where: short stacking energy: -266.994 Base-Backbone interact. energy: -0.388 local terms energy: -298.371223 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -81.213 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -839.845147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.845147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.845147 (E_RNA) where: Base-Base interactions energy: -564.982 where: short stacking energy: -244.116 Base-Backbone interact. energy: -0.512 local terms energy: -274.351870 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -797.795365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.795365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.795365 (E_RNA) where: Base-Base interactions energy: -545.772 where: short stacking energy: -226.384 Base-Backbone interact. energy: -1.734 local terms energy: -250.289367 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -69.451 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -760.965061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.965061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.965061 (E_RNA) where: Base-Base interactions energy: -500.625 where: short stacking energy: -227.824 Base-Backbone interact. energy: -0.707 local terms energy: -259.632917 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -68.623 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -726.939492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.939492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.939492 (E_RNA) where: Base-Base interactions energy: -505.540 where: short stacking energy: -216.424 Base-Backbone interact. energy: -1.773 local terms energy: -219.625993 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -492.092433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.092433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092433 (E_RNA) where: Base-Base interactions energy: -274.878 where: short stacking energy: -161.041 Base-Backbone interact. energy: 3.096 local terms energy: -220.310043 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -378.503180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.503180 (E_RNA) where: Base-Base interactions energy: -200.861 where: short stacking energy: -113.272 Base-Backbone interact. energy: 0.392 local terms energy: -178.034073 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -267.077692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.077692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.077692 (E_RNA) where: Base-Base interactions energy: -111.912 where: short stacking energy: -77.911 Base-Backbone interact. energy: 1.490 local terms energy: -156.655838 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: 5.081 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -992.933413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.933413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.933413 (E_RNA) where: Base-Base interactions energy: -689.911 where: short stacking energy: -276.100 Base-Backbone interact. energy: -1.833 local terms energy: -301.189289 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -77.669 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -943.655450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.655450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.655450 (E_RNA) where: Base-Base interactions energy: -658.438 where: short stacking energy: -295.691 Base-Backbone interact. energy: 1.446 local terms energy: -286.663876 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -81.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -891.310221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.310221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.310221 (E_RNA) where: Base-Base interactions energy: -617.476 where: short stacking energy: -268.659 Base-Backbone interact. energy: -1.572 local terms energy: -272.262154 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -77.588 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -816.594234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.594234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.594234 (E_RNA) where: Base-Base interactions energy: -554.722 where: short stacking energy: -247.276 Base-Backbone interact. energy: -1.781 local terms energy: -260.090901 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -71.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -850.467772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.467772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.467772 (E_RNA) where: Base-Base interactions energy: -586.212 where: short stacking energy: -264.030 Base-Backbone interact. energy: 0.594 local terms energy: -264.849617 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -82.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -726.566808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.566808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.566808 (E_RNA) where: Base-Base interactions energy: -471.040 where: short stacking energy: -205.993 Base-Backbone interact. energy: -0.415 local terms energy: -255.112278 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -700.328259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.328259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.328259 (E_RNA) where: Base-Base interactions energy: -469.624 where: short stacking energy: -221.268 Base-Backbone interact. energy: -1.819 local terms energy: -228.885278 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -54.031 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -524.857323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.857323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.857323 (E_RNA) where: Base-Base interactions energy: -308.022 where: short stacking energy: -164.350 Base-Backbone interact. energy: -1.522 local terms energy: -215.313298 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -401.191396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.191396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.191396 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -131.291 Base-Backbone interact. energy: -1.318 local terms energy: -167.575518 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -18.345 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -278.892220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.892220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.892220 (E_RNA) where: Base-Base interactions energy: -137.561 where: short stacking energy: -81.062 Base-Backbone interact. energy: 1.112 local terms energy: -142.443012 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: 9.249 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -990.720761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.720761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.720761 (E_RNA) where: Base-Base interactions energy: -694.282 where: short stacking energy: -284.707 Base-Backbone interact. energy: -0.610 local terms energy: -295.829424 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -77.112 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -939.560837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.560837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.560837 (E_RNA) where: Base-Base interactions energy: -652.702 where: short stacking energy: -274.994 Base-Backbone interact. energy: 0.225 local terms energy: -287.083842 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -77.344 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -884.457442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.457442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.457442 (E_RNA) where: Base-Base interactions energy: -594.256 where: short stacking energy: -248.245 Base-Backbone interact. energy: -1.334 local terms energy: -288.867959 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -75.152 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -820.316062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.316062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.316062 (E_RNA) where: Base-Base interactions energy: -573.586 where: short stacking energy: -260.503 Base-Backbone interact. energy: -1.134 local terms energy: -245.596403 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -828.575817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.575817 (E_RNA) where: Base-Base interactions energy: -552.665 where: short stacking energy: -244.840 Base-Backbone interact. energy: -1.221 local terms energy: -274.689769 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -699.381674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.381674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.381674 (E_RNA) where: Base-Base interactions energy: -477.584 where: short stacking energy: -207.287 Base-Backbone interact. energy: -1.715 local terms energy: -220.083047 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -53.497 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -696.401661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.401661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.401661 (E_RNA) where: Base-Base interactions energy: -456.673 where: short stacking energy: -218.589 Base-Backbone interact. energy: -1.546 local terms energy: -238.182810 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -54.229 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -537.598475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.598475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.598475 (E_RNA) where: Base-Base interactions energy: -329.656 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.595 local terms energy: -207.347402 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -372.669431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.669431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.669431 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.816 local terms energy: -154.500383 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: 7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -236.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.409558 (E_RNA) where: Base-Base interactions energy: -105.280 where: short stacking energy: -86.076 Base-Backbone interact. energy: 0.713 local terms energy: -131.842866 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: 3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -991.226733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.226733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.226733 (E_RNA) where: Base-Base interactions energy: -705.074 where: short stacking energy: -280.309 Base-Backbone interact. energy: -0.712 local terms energy: -285.440767 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -78.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -932.598342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.598342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.598342 (E_RNA) where: Base-Base interactions energy: -640.190 where: short stacking energy: -264.613 Base-Backbone interact. energy: -1.406 local terms energy: -291.003071 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -78.890 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: 73 Temperature: 1.000000 Total energy: -897.232610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.232610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.232610 (E_RNA) where: Base-Base interactions energy: -619.377 where: short stacking energy: -263.650 Base-Backbone interact. energy: -1.501 local terms energy: -276.353841 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -74.719 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: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -867.146049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.146049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.146049 (E_RNA) where: Base-Base interactions energy: -598.191 where: short stacking energy: -268.617 Base-Backbone interact. energy: -1.097 local terms energy: -267.858345 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -802.856225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.856225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.856225 (E_RNA) where: Base-Base interactions energy: -535.946 where: short stacking energy: -232.667 Base-Backbone interact. energy: -1.244 local terms energy: -265.666256 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -760.877227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.877227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.877227 (E_RNA) where: Base-Base interactions energy: -520.769 where: short stacking energy: -235.402 Base-Backbone interact. energy: -2.211 local terms energy: -237.897487 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -60.495 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -667.369616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.369616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.369616 (E_RNA) where: Base-Base interactions energy: -453.264 where: short stacking energy: -203.240 Base-Backbone interact. energy: -2.625 local terms energy: -211.480824 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -48.454 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -555.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.364099 (E_RNA) where: Base-Base interactions energy: -352.699 where: short stacking energy: -165.275 Base-Backbone interact. energy: 0.262 local terms energy: -202.926474 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -36.348 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -385.463640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463640 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -124.599 Base-Backbone interact. energy: -1.141 local terms energy: -168.278896 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -19.616 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -246.857378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.857378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.857378 (E_RNA) where: Base-Base interactions energy: -96.318 where: short stacking energy: -77.651 Base-Backbone interact. energy: 7.448 local terms energy: -157.987757 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1002.950922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.950922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.950922 (E_RNA) where: Base-Base interactions energy: -725.285 where: short stacking energy: -288.686 Base-Backbone interact. energy: 1.291 local terms energy: -278.956883 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -77.638 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -932.615854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.615854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.615854 (E_RNA) where: Base-Base interactions energy: -643.270 where: short stacking energy: -279.546 Base-Backbone interact. energy: 0.868 local terms energy: -290.214105 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -895.059614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.059614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.059614 (E_RNA) where: Base-Base interactions energy: -622.124 where: short stacking energy: -258.381 Base-Backbone interact. energy: -1.255 local terms energy: -271.680746 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -74.372 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: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -851.929614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.929614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.929614 (E_RNA) where: Base-Base interactions energy: -591.632 where: short stacking energy: -258.657 Base-Backbone interact. energy: -0.941 local terms energy: -259.357130 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -800.806449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.806449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.806449 (E_RNA) where: Base-Base interactions energy: -553.122 where: short stacking energy: -250.463 Base-Backbone interact. energy: -1.931 local terms energy: -245.753204 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -750.861741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.861741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.861741 (E_RNA) where: Base-Base interactions energy: -499.502 where: short stacking energy: -223.223 Base-Backbone interact. energy: -0.964 local terms energy: -250.395473 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -589.016012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.016012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016012 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.558 local terms energy: -204.337517 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -645.712145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.712145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.712145 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -188.810 Base-Backbone interact. energy: -1.271 local terms energy: -211.256343 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -395.102923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.102923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.102923 (E_RNA) where: Base-Base interactions energy: -216.460 where: short stacking energy: -124.215 Base-Backbone interact. energy: 0.595 local terms energy: -179.238383 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -242.314275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.314275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.314275 (E_RNA) where: Base-Base interactions energy: -100.305 where: short stacking energy: -79.408 Base-Backbone interact. energy: -1.141 local terms energy: -140.867952 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -991.678760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.678760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.678760 (E_RNA) where: Base-Base interactions energy: -701.576 where: short stacking energy: -287.374 Base-Backbone interact. energy: -1.282 local terms energy: -288.820423 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -85.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -950.983654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.983654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.983654 (E_RNA) where: Base-Base interactions energy: -653.808 where: short stacking energy: -292.161 Base-Backbone interact. energy: -1.678 local terms energy: -295.497993 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -83.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -891.637315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.637315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.637315 (E_RNA) where: Base-Base interactions energy: -607.458 where: short stacking energy: -239.075 Base-Backbone interact. energy: 0.584 local terms energy: -284.762672 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -70.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -811.525409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.525409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.525409 (E_RNA) where: Base-Base interactions energy: -543.732 where: short stacking energy: -235.026 Base-Backbone interact. energy: -1.847 local terms energy: -265.946015 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -820.894789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.894789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.894789 (E_RNA) where: Base-Base interactions energy: -565.619 where: short stacking energy: -248.623 Base-Backbone interact. energy: 0.519 local terms energy: -255.794331 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -71.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -738.984569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.984569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.984569 (E_RNA) where: Base-Base interactions energy: -504.786 where: short stacking energy: -222.959 Base-Backbone interact. energy: -0.276 local terms energy: -233.922861 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -600.187764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187764 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -186.377 Base-Backbone interact. energy: -0.199 local terms energy: -205.151360 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -658.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.886054 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -201.407 Base-Backbone interact. energy: -0.796 local terms energy: -227.576297 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -33.189 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -380.510753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.510753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.510753 (E_RNA) where: Base-Base interactions energy: -211.610 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.887 local terms energy: -168.013498 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -253.858759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.858759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.858759 (E_RNA) where: Base-Base interactions energy: -118.279 where: short stacking energy: -89.646 Base-Backbone interact. energy: -1.366 local terms energy: -134.213495 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -987.639082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.639082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.639082 (E_RNA) where: Base-Base interactions energy: -684.415 where: short stacking energy: -280.518 Base-Backbone interact. energy: -0.959 local terms energy: -302.264897 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -949.288156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.288156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.288156 (E_RNA) where: Base-Base interactions energy: -648.035 where: short stacking energy: -288.356 Base-Backbone interact. energy: 0.329 local terms energy: -301.581934 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -80.219 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: 76 Temperature: 1.000000 Total energy: -913.250124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.250124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.250124 (E_RNA) where: Base-Base interactions energy: -639.332 where: short stacking energy: -268.329 Base-Backbone interact. energy: 0.142 local terms energy: -274.059881 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -795.458143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.458143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.458143 (E_RNA) where: Base-Base interactions energy: -525.466 where: short stacking energy: -234.338 Base-Backbone interact. energy: -0.552 local terms energy: -269.439243 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -65.786 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -842.613892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.613892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.613892 (E_RNA) where: Base-Base interactions energy: -567.224 where: short stacking energy: -252.703 Base-Backbone interact. energy: -2.947 local terms energy: -272.442704 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -71.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -743.623669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.623669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.623669 (E_RNA) where: Base-Base interactions energy: -493.484 where: short stacking energy: -221.582 Base-Backbone interact. energy: 1.319 local terms energy: -251.458411 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -743.675611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.675611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.675611 (E_RNA) where: Base-Base interactions energy: -485.462 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.875 local terms energy: -257.338894 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -557.050533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050533 (E_RNA) where: Base-Base interactions energy: -354.404 where: short stacking energy: -160.277 Base-Backbone interact. energy: 1.109 local terms energy: -203.755796 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -348.102501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.102501 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -102.780 Base-Backbone interact. energy: 0.769 local terms energy: -144.807365 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -241.842872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.842872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.842872 (E_RNA) where: Base-Base interactions energy: -97.273 where: short stacking energy: -63.776 Base-Backbone interact. energy: -1.782 local terms energy: -142.787883 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: 10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -992.362372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.362372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.362372 (E_RNA) where: Base-Base interactions energy: -703.948 where: short stacking energy: -272.032 Base-Backbone interact. energy: -2.528 local terms energy: -285.886311 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -936.875264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.875264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.875264 (E_RNA) where: Base-Base interactions energy: -640.403 where: short stacking energy: -285.912 Base-Backbone interact. energy: -1.387 local terms energy: -295.085653 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -85.923 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -906.628920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.628920 (E_RNA) where: Base-Base interactions energy: -630.115 where: short stacking energy: -264.373 Base-Backbone interact. energy: -2.421 local terms energy: -274.092869 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -853.543384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.543384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.543384 (E_RNA) where: Base-Base interactions energy: -587.564 where: short stacking energy: -261.664 Base-Backbone interact. energy: 0.979 local terms energy: -266.958237 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -794.243067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.243067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.243067 (E_RNA) where: Base-Base interactions energy: -542.848 where: short stacking energy: -237.377 Base-Backbone interact. energy: -1.091 local terms energy: -250.304708 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -60.554 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -757.995233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.995233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.995233 (E_RNA) where: Base-Base interactions energy: -513.298 where: short stacking energy: -233.566 Base-Backbone interact. energy: -1.524 local terms energy: -243.172913 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -54.922 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -701.216560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.216560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.216560 (E_RNA) where: Base-Base interactions energy: -453.941 where: short stacking energy: -201.155 Base-Backbone interact. energy: -3.389 local terms energy: -243.886499 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -61.813 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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -596.979804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.979804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979804 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -165.167 Base-Backbone interact. energy: 0.589 local terms energy: -218.985089 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -33.280 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -347.882856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.882856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.882856 (E_RNA) where: Base-Base interactions energy: -164.451 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.839 local terms energy: -182.592750 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -9.725 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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -251.337289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.337289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.337289 (E_RNA) where: Base-Base interactions energy: -93.964 where: short stacking energy: -81.210 Base-Backbone interact. energy: 1.686 local terms energy: -159.059394 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: 4.782 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: 78 Temperature: 0.900000 Total energy: -980.301959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.301959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.301959 (E_RNA) where: Base-Base interactions energy: -679.291 where: short stacking energy: -270.812 Base-Backbone interact. energy: -0.829 local terms energy: -300.182005 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -960.871005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.871005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.871005 (E_RNA) where: Base-Base interactions energy: -666.768 where: short stacking energy: -285.771 Base-Backbone interact. energy: 1.963 local terms energy: -296.065551 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -86.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -891.955615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.955615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.955615 (E_RNA) where: Base-Base interactions energy: -619.049 where: short stacking energy: -257.189 Base-Backbone interact. energy: 2.233 local terms energy: -275.139757 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -889.583411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.583411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.583411 (E_RNA) where: Base-Base interactions energy: -599.739 where: short stacking energy: -275.751 Base-Backbone interact. energy: -0.503 local terms energy: -289.341454 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -79.802 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: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -783.584182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.584182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.584182 (E_RNA) where: Base-Base interactions energy: -518.545 where: short stacking energy: -215.275 Base-Backbone interact. energy: -1.464 local terms energy: -263.575454 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -785.849733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.849733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.849733 (E_RNA) where: Base-Base interactions energy: -521.333 where: short stacking energy: -233.390 Base-Backbone interact. energy: -1.531 local terms energy: -262.985341 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -685.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.818845 (E_RNA) where: Base-Base interactions energy: -448.746 where: short stacking energy: -220.454 Base-Backbone interact. energy: -1.041 local terms energy: -236.031107 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -625.623006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.623006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.623006 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -195.559 Base-Backbone interact. energy: 1.386 local terms energy: -224.869621 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -331.421913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.421913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421913 (E_RNA) where: Base-Base interactions energy: -161.663 where: short stacking energy: -117.259 Base-Backbone interact. energy: -1.621 local terms energy: -168.137233 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -286.981872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.981872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981872 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -71.811 Base-Backbone interact. energy: 0.424 local terms energy: -151.118331 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: 11.277 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: 79 Temperature: 0.900000 Total energy: -987.427614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.427614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.427614 (E_RNA) where: Base-Base interactions energy: -699.188 where: short stacking energy: -278.679 Base-Backbone interact. energy: -2.781 local terms energy: -285.458782 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -78.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -986.278518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.278518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.278518 (E_RNA) where: Base-Base interactions energy: -694.288 where: short stacking energy: -305.278 Base-Backbone interact. energy: 0.595 local terms energy: -292.586221 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -85.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -898.031624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.031624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.031624 (E_RNA) where: Base-Base interactions energy: -641.645 where: short stacking energy: -253.669 Base-Backbone interact. energy: -2.227 local terms energy: -254.159965 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -875.954929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.954929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.954929 (E_RNA) where: Base-Base interactions energy: -598.354 where: short stacking energy: -275.076 Base-Backbone interact. energy: -1.621 local terms energy: -275.980601 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -801.920015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.920015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.920015 (E_RNA) where: Base-Base interactions energy: -535.189 where: short stacking energy: -241.334 Base-Backbone interact. energy: -2.419 local terms energy: -264.311445 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -789.439737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.439737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.439737 (E_RNA) where: Base-Base interactions energy: -552.222 where: short stacking energy: -241.745 Base-Backbone interact. energy: -0.619 local terms energy: -236.599573 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -70.579 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -699.048687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.048687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.048687 (E_RNA) where: Base-Base interactions energy: -455.689 where: short stacking energy: -217.752 Base-Backbone interact. energy: -0.496 local terms energy: -242.863637 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -615.977901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.977901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.977901 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -197.088 Base-Backbone interact. energy: -1.362 local terms energy: -212.216657 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -43.316 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -403.608016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.608016 (E_RNA) where: Base-Base interactions energy: -241.540 where: short stacking energy: -107.708 Base-Backbone interact. energy: -1.896 local terms energy: -160.172924 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -22.640 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -231.948168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.948168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.948168 (E_RNA) where: Base-Base interactions energy: -69.130 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.590 local terms energy: -162.228393 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -994.663343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.663343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.663343 (E_RNA) where: Base-Base interactions energy: -684.517 where: short stacking energy: -312.218 Base-Backbone interact. energy: -0.511 local terms energy: -309.635797 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -89.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -958.239185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.239185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.239185 (E_RNA) where: Base-Base interactions energy: -692.560 where: short stacking energy: -278.909 Base-Backbone interact. energy: -0.775 local terms energy: -264.903399 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -79.004 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -914.754410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.754410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.754410 (E_RNA) where: Base-Base interactions energy: -619.496 where: short stacking energy: -268.010 Base-Backbone interact. energy: -0.599 local terms energy: -294.658898 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -79.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -882.217952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.217952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.217952 (E_RNA) where: Base-Base interactions energy: -608.982 where: short stacking energy: -270.301 Base-Backbone interact. energy: -0.597 local terms energy: -272.639315 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -82.979 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -799.750814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.750814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.750814 (E_RNA) where: Base-Base interactions energy: -530.015 where: short stacking energy: -247.034 Base-Backbone interact. energy: -3.374 local terms energy: -266.361123 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -787.773156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.773156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.773156 (E_RNA) where: Base-Base interactions energy: -514.108 where: short stacking energy: -238.432 Base-Backbone interact. energy: -0.624 local terms energy: -273.041803 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -636.101948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.101948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.101948 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -194.045 Base-Backbone interact. energy: -1.232 local terms energy: -207.347620 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -666.757783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.757783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.757783 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -198.620 Base-Backbone interact. energy: 2.066 local terms energy: -227.312273 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -36.855 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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -373.148907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.148907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.148907 (E_RNA) where: Base-Base interactions energy: -233.471 where: short stacking energy: -123.451 Base-Backbone interact. energy: -0.237 local terms energy: -139.440746 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -243.254102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.254102 (E_RNA) where: Base-Base interactions energy: -94.107 where: short stacking energy: -89.602 Base-Backbone interact. energy: 0.066 local terms energy: -149.213882 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: 3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -973.712610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.712610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.712610 (E_RNA) where: Base-Base interactions energy: -676.222 where: short stacking energy: -298.261 Base-Backbone interact. energy: -1.171 local terms energy: -296.318746 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -89.112 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -978.151679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.151679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.151679 (E_RNA) where: Base-Base interactions energy: -701.884 where: short stacking energy: -280.938 Base-Backbone interact. energy: 0.337 local terms energy: -276.604109 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -905.717937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.717937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.717937 (E_RNA) where: Base-Base interactions energy: -615.276 where: short stacking energy: -268.580 Base-Backbone interact. energy: -1.659 local terms energy: -288.782710 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -82.659 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -875.585968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.585968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.585968 (E_RNA) where: Base-Base interactions energy: -595.382 where: short stacking energy: -254.102 Base-Backbone interact. energy: 0.659 local terms energy: -280.862620 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -836.363672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.363672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.363672 (E_RNA) where: Base-Base interactions energy: -578.359 where: short stacking energy: -241.646 Base-Backbone interact. energy: -0.801 local terms energy: -257.203716 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -750.210174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.210174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.210174 (E_RNA) where: Base-Base interactions energy: -522.875 where: short stacking energy: -227.015 Base-Backbone interact. energy: -1.720 local terms energy: -225.615472 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -649.940629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.940629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.940629 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -186.425 Base-Backbone interact. energy: -0.713 local terms energy: -218.760167 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -25.419 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -706.222526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.222526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.222526 (E_RNA) where: Base-Base interactions energy: -473.676 where: short stacking energy: -227.709 Base-Backbone interact. energy: -0.476 local terms energy: -232.070344 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -361.531651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.531651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531651 (E_RNA) where: Base-Base interactions energy: -196.448 where: short stacking energy: -113.077 Base-Backbone interact. energy: 0.075 local terms energy: -165.158149 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -2.869 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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -250.090078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.090078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.090078 (E_RNA) where: Base-Base interactions energy: -106.609 where: short stacking energy: -82.454 Base-Backbone interact. energy: -1.809 local terms energy: -141.672469 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: 2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -984.127657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.127657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.127657 (E_RNA) where: Base-Base interactions energy: -684.747 where: short stacking energy: -292.743 Base-Backbone interact. energy: -0.916 local terms energy: -298.464140 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -948.003076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.003076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.003076 (E_RNA) where: Base-Base interactions energy: -645.204 where: short stacking energy: -287.283 Base-Backbone interact. energy: -1.767 local terms energy: -301.031559 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -85.520 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -874.917527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.917527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.917527 (E_RNA) where: Base-Base interactions energy: -591.110 where: short stacking energy: -265.537 Base-Backbone interact. energy: -1.376 local terms energy: -282.431421 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -877.536095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.536095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.536095 (E_RNA) where: Base-Base interactions energy: -612.780 where: short stacking energy: -253.358 Base-Backbone interact. energy: 1.949 local terms energy: -266.704996 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -848.994705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.994705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.994705 (E_RNA) where: Base-Base interactions energy: -589.479 where: short stacking energy: -252.340 Base-Backbone interact. energy: 0.209 local terms energy: -259.725649 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -57.826 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -757.440558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.440558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.440558 (E_RNA) where: Base-Base interactions energy: -523.553 where: short stacking energy: -237.360 Base-Backbone interact. energy: -0.794 local terms energy: -233.093969 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -53.356 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -685.472061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.472061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.472061 (E_RNA) where: Base-Base interactions energy: -452.667 where: short stacking energy: -204.803 Base-Backbone interact. energy: -1.517 local terms energy: -231.287436 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -53.949 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -608.728157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.728157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728157 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.441 local terms energy: -222.434751 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -367.652381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.652381 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -117.951 Base-Backbone interact. energy: 1.804 local terms energy: -159.063289 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -334.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.667546 (E_RNA) where: Base-Base interactions energy: -185.439 where: short stacking energy: -99.088 Base-Backbone interact. energy: -0.824 local terms energy: -148.404095 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: 0.741 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: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1006.300814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.300814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.300814 (E_RNA) where: Base-Base interactions energy: -708.590 where: short stacking energy: -291.467 Base-Backbone interact. energy: -0.540 local terms energy: -297.170800 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -78.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -945.329634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.329634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.329634 (E_RNA) where: Base-Base interactions energy: -654.436 where: short stacking energy: -289.320 Base-Backbone interact. energy: -1.459 local terms energy: -289.434543 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -911.981779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.981779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.981779 (E_RNA) where: Base-Base interactions energy: -614.702 where: short stacking energy: -278.766 Base-Backbone interact. energy: -2.254 local terms energy: -295.025384 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -875.837996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.837996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.837996 (E_RNA) where: Base-Base interactions energy: -603.107 where: short stacking energy: -264.645 Base-Backbone interact. energy: -0.943 local terms energy: -271.788572 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -838.399833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.399833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.399833 (E_RNA) where: Base-Base interactions energy: -586.494 where: short stacking energy: -237.525 Base-Backbone interact. energy: -2.101 local terms energy: -249.804298 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -60.164 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -736.908634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.908634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.908634 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -206.144 Base-Backbone interact. energy: -2.890 local terms energy: -230.871937 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -52.928 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -671.162585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.162585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.162585 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -198.892 Base-Backbone interact. energy: -1.283 local terms energy: -237.880034 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -33.158 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -597.059605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059605 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.561 local terms energy: -219.485171 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -357.326027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.326027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.326027 (E_RNA) where: Base-Base interactions energy: -201.831 where: short stacking energy: -117.839 Base-Backbone interact. energy: 1.758 local terms energy: -157.253444 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -333.830992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.830992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.830992 (E_RNA) where: Base-Base interactions energy: -150.502 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.171 local terms energy: -183.157225 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -9.917 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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1004.520404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.520404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.520404 (E_RNA) where: Base-Base interactions energy: -691.191 where: short stacking energy: -291.501 Base-Backbone interact. energy: -2.911 local terms energy: -310.418356 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -82.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -930.569530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.569530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.569530 (E_RNA) where: Base-Base interactions energy: -647.629 where: short stacking energy: -293.746 Base-Backbone interact. energy: -0.461 local terms energy: -282.479277 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -82.133 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -921.235862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.235862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.235862 (E_RNA) where: Base-Base interactions energy: -624.802 where: short stacking energy: -286.203 Base-Backbone interact. energy: 2.656 local terms energy: -299.089970 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -77.594 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -864.875699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.875699 (E_RNA) where: Base-Base interactions energy: -597.822 where: short stacking energy: -251.379 Base-Backbone interact. energy: -0.352 local terms energy: -266.702065 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -837.504748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.504748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.504748 (E_RNA) where: Base-Base interactions energy: -564.810 where: short stacking energy: -245.415 Base-Backbone interact. energy: -1.558 local terms energy: -271.136775 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -748.243065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.243065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.243065 (E_RNA) where: Base-Base interactions energy: -514.993 where: short stacking energy: -217.483 Base-Backbone interact. energy: -0.276 local terms energy: -232.974036 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -57.884 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -691.419043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.419043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.419043 (E_RNA) where: Base-Base interactions energy: -468.182 where: short stacking energy: -216.023 Base-Backbone interact. energy: 0.302 local terms energy: -223.538896 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -526.243337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.243337 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.826 local terms energy: -178.531442 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -326.059585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.059585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.059585 (E_RNA) where: Base-Base interactions energy: -157.122 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.555 local terms energy: -168.382985 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -356.841674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.841674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.841674 (E_RNA) where: Base-Base interactions energy: -184.004 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.914 local terms energy: -171.924311 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -993.827259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.827259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.827259 (E_RNA) where: Base-Base interactions energy: -710.195 where: short stacking energy: -296.934 Base-Backbone interact. energy: -1.670 local terms energy: -281.961621 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -87.740 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -933.346499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.346499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.346499 (E_RNA) where: Base-Base interactions energy: -642.257 where: short stacking energy: -267.906 Base-Backbone interact. energy: 0.622 local terms energy: -291.711836 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -904.461431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.461431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.461431 (E_RNA) where: Base-Base interactions energy: -609.222 where: short stacking energy: -264.421 Base-Backbone interact. energy: -1.507 local terms energy: -293.733092 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -79.495 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -861.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.845419 (E_RNA) where: Base-Base interactions energy: -591.979 where: short stacking energy: -268.457 Base-Backbone interact. energy: -2.630 local terms energy: -267.236187 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -825.642054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.642054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.642054 (E_RNA) where: Base-Base interactions energy: -559.239 where: short stacking energy: -228.908 Base-Backbone interact. energy: -2.556 local terms energy: -263.846887 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -63.662 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -745.294290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.294290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.294290 (E_RNA) where: Base-Base interactions energy: -512.129 where: short stacking energy: -220.261 Base-Backbone interact. energy: -1.974 local terms energy: -231.191533 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -700.000242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.000242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.000242 (E_RNA) where: Base-Base interactions energy: -473.433 where: short stacking energy: -221.491 Base-Backbone interact. energy: -1.377 local terms energy: -225.190402 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -521.140440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.140440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140440 (E_RNA) where: Base-Base interactions energy: -316.046 where: short stacking energy: -176.696 Base-Backbone interact. energy: -0.023 local terms energy: -205.071364 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -329.770757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.770757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.770757 (E_RNA) where: Base-Base interactions energy: -171.745 where: short stacking energy: -118.377 Base-Backbone interact. energy: -1.059 local terms energy: -156.966878 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -302.783839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.783839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.783839 (E_RNA) where: Base-Base interactions energy: -152.583 where: short stacking energy: -87.210 Base-Backbone interact. energy: 0.655 local terms energy: -150.856120 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: 7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -984.992732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.992732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.992732 (E_RNA) where: Base-Base interactions energy: -685.642 where: short stacking energy: -288.567 Base-Backbone interact. energy: -2.015 local terms energy: -297.336288 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -959.284667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.284667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.284667 (E_RNA) where: Base-Base interactions energy: -658.997 where: short stacking energy: -292.942 Base-Backbone interact. energy: -1.236 local terms energy: -299.051649 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -79.033 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -898.337379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.337379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.337379 (E_RNA) where: Base-Base interactions energy: -608.437 where: short stacking energy: -272.365 Base-Backbone interact. energy: -0.469 local terms energy: -289.431203 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -74.883 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -870.038979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.038979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.038979 (E_RNA) where: Base-Base interactions energy: -598.173 where: short stacking energy: -261.044 Base-Backbone interact. energy: -0.063 local terms energy: -271.802499 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -846.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.201538 (E_RNA) where: Base-Base interactions energy: -570.570 where: short stacking energy: -230.103 Base-Backbone interact. energy: -1.149 local terms energy: -274.482738 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -770.135389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.135389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.135389 (E_RNA) where: Base-Base interactions energy: -525.798 where: short stacking energy: -229.137 Base-Backbone interact. energy: -2.172 local terms energy: -242.165793 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -662.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.224842 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -194.639 Base-Backbone interact. energy: -1.628 local terms energy: -230.766436 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -41.738 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -500.930351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.930351 (E_RNA) where: Base-Base interactions energy: -299.065 where: short stacking energy: -150.471 Base-Backbone interact. energy: -1.038 local terms energy: -200.827265 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -26.898 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -344.436653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.436653 (E_RNA) where: Base-Base interactions energy: -176.169 where: short stacking energy: -90.487 Base-Backbone interact. energy: -0.604 local terms energy: -167.663734 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -13.988 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -237.448305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.448305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.448305 (E_RNA) where: Base-Base interactions energy: -82.395 where: short stacking energy: -64.128 Base-Backbone interact. energy: -1.219 local terms energy: -153.833896 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -993.015450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.015450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.015450 (E_RNA) where: Base-Base interactions energy: -695.136 where: short stacking energy: -297.485 Base-Backbone interact. energy: -2.226 local terms energy: -295.653229 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -79.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -924.137672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.137672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.137672 (E_RNA) where: Base-Base interactions energy: -634.007 where: short stacking energy: -285.051 Base-Backbone interact. energy: -0.854 local terms energy: -289.277074 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -80.451 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -917.671284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.671284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.671284 (E_RNA) where: Base-Base interactions energy: -639.861 where: short stacking energy: -277.843 Base-Backbone interact. energy: 3.097 local terms energy: -280.907420 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -82.417 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -880.530419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.530419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.530419 (E_RNA) where: Base-Base interactions energy: -615.827 where: short stacking energy: -265.962 Base-Backbone interact. energy: -1.432 local terms energy: -263.271546 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -826.133857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.133857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.133857 (E_RNA) where: Base-Base interactions energy: -555.096 where: short stacking energy: -233.656 Base-Backbone interact. energy: -1.365 local terms energy: -269.673127 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -63.957 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -752.168037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.168037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.168037 (E_RNA) where: Base-Base interactions energy: -495.725 where: short stacking energy: -227.563 Base-Backbone interact. energy: -1.687 local terms energy: -254.755835 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -673.930483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.930483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.930483 (E_RNA) where: Base-Base interactions energy: -445.502 where: short stacking energy: -230.000 Base-Backbone interact. energy: 0.895 local terms energy: -229.322656 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -55.257 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -558.935344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.935344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935344 (E_RNA) where: Base-Base interactions energy: -343.368 where: short stacking energy: -160.776 Base-Backbone interact. energy: -1.779 local terms energy: -213.788055 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -28.995 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -359.118279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.118279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118279 (E_RNA) where: Base-Base interactions energy: -185.109 where: short stacking energy: -111.588 Base-Backbone interact. energy: -2.638 local terms energy: -171.370866 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -273.588035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.588035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.588035 (E_RNA) where: Base-Base interactions energy: -113.440 where: short stacking energy: -66.537 Base-Backbone interact. energy: 1.956 local terms energy: -162.104397 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: 2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -960.166769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.166769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.166769 (E_RNA) where: Base-Base interactions energy: -659.830 where: short stacking energy: -302.172 Base-Backbone interact. energy: -0.437 local terms energy: -299.899600 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -86.662 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -981.165748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.165748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.165748 (E_RNA) where: Base-Base interactions energy: -692.584 where: short stacking energy: -280.271 Base-Backbone interact. energy: -0.455 local terms energy: -288.126978 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -934.196135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.196135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.196135 (E_RNA) where: Base-Base interactions energy: -646.770 where: short stacking energy: -280.187 Base-Backbone interact. energy: -0.514 local terms energy: -286.912451 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -885.519315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.519315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.519315 (E_RNA) where: Base-Base interactions energy: -610.408 where: short stacking energy: -267.576 Base-Backbone interact. energy: -1.512 local terms energy: -273.598932 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -797.198341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.198341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.198341 (E_RNA) where: Base-Base interactions energy: -541.994 where: short stacking energy: -255.785 Base-Backbone interact. energy: -1.323 local terms energy: -253.881386 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -784.033333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.033333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.033333 (E_RNA) where: Base-Base interactions energy: -529.075 where: short stacking energy: -236.876 Base-Backbone interact. energy: -1.795 local terms energy: -253.162560 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -62.174 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -667.750746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.750746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.750746 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -209.433 Base-Backbone interact. energy: 0.346 local terms energy: -229.677797 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -35.183 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -610.170556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.170556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.170556 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -199.793 Base-Backbone interact. energy: -1.293 local terms energy: -206.101262 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -408.306110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.306110 (E_RNA) where: Base-Base interactions energy: -242.687 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.507 local terms energy: -165.111872 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -246.689346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.689346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.689346 (E_RNA) where: Base-Base interactions energy: -100.169 where: short stacking energy: -94.027 Base-Backbone interact. energy: -1.133 local terms energy: -145.387809 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -945.383139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.383139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.383139 (E_RNA) where: Base-Base interactions energy: -641.950 where: short stacking energy: -283.880 Base-Backbone interact. energy: -0.059 local terms energy: -303.373286 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -68.282 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -77.526 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -999.988512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.988512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.988512 (E_RNA) where: Base-Base interactions energy: -710.826 where: short stacking energy: -290.915 Base-Backbone interact. energy: -0.749 local terms energy: -288.413162 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -918.296734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.296734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.296734 (E_RNA) where: Base-Base interactions energy: -634.912 where: short stacking energy: -282.347 Base-Backbone interact. energy: 0.552 local terms energy: -283.936240 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -84.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -892.064370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.064370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.064370 (E_RNA) where: Base-Base interactions energy: -619.547 where: short stacking energy: -268.272 Base-Backbone interact. energy: -1.408 local terms energy: -271.108634 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -814.363778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.363778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.363778 (E_RNA) where: Base-Base interactions energy: -546.824 where: short stacking energy: -255.818 Base-Backbone interact. energy: -1.642 local terms energy: -265.897720 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -68.049 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -810.012998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.012998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.012998 (E_RNA) where: Base-Base interactions energy: -557.708 where: short stacking energy: -229.616 Base-Backbone interact. energy: -1.937 local terms energy: -250.368335 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -699.622102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.622102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.622102 (E_RNA) where: Base-Base interactions energy: -462.865 where: short stacking energy: -213.615 Base-Backbone interact. energy: -1.690 local terms energy: -235.066790 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -55.490 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -588.536983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536983 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -169.656 Base-Backbone interact. energy: -1.684 local terms energy: -205.239371 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -382.486396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.486396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.486396 (E_RNA) where: Base-Base interactions energy: -204.124 where: short stacking energy: -106.394 Base-Backbone interact. energy: -1.533 local terms energy: -176.829142 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -11.153 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -243.251904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.251904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.251904 (E_RNA) where: Base-Base interactions energy: -88.360 where: short stacking energy: -71.947 Base-Backbone interact. energy: 5.921 local terms energy: -160.813081 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -20.574 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1006.109100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.109100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.109100 (E_RNA) where: Base-Base interactions energy: -707.222 where: short stacking energy: -285.905 Base-Backbone interact. energy: -2.200 local terms energy: -296.687425 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -83.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -915.255689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.255689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.255689 (E_RNA) where: Base-Base interactions energy: -640.662 where: short stacking energy: -284.535 Base-Backbone interact. energy: -0.528 local terms energy: -274.065412 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -925.776834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.776834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.776834 (E_RNA) where: Base-Base interactions energy: -653.390 where: short stacking energy: -285.892 Base-Backbone interact. energy: -0.707 local terms energy: -271.679236 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -883.692978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.692978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.692978 (E_RNA) where: Base-Base interactions energy: -610.646 where: short stacking energy: -269.160 Base-Backbone interact. energy: 1.499 local terms energy: -274.546238 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -823.373910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.373910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.373910 (E_RNA) where: Base-Base interactions energy: -552.622 where: short stacking energy: -240.599 Base-Backbone interact. energy: -1.449 local terms energy: -269.303078 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -812.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.733249 (E_RNA) where: Base-Base interactions energy: -567.802 where: short stacking energy: -231.169 Base-Backbone interact. energy: 0.700 local terms energy: -245.631233 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -58.187 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: 90 Temperature: 1.200000 Total energy: -631.746145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.746145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.746145 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.324 local terms energy: -217.857180 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -36.156 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -598.663927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663927 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -198.556 Base-Backbone interact. energy: -1.445 local terms energy: -214.443313 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -447.225575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.225575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.225575 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.919 local terms energy: -197.795061 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -31.432 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -352.116346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.116346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116346 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.564 local terms energy: -166.405204 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1009.835424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.835424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.835424 (E_RNA) where: Base-Base interactions energy: -713.850 where: short stacking energy: -287.562 Base-Backbone interact. energy: -2.036 local terms energy: -293.949967 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -78.085 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -913.681633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.681633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.681633 (E_RNA) where: Base-Base interactions energy: -623.535 where: short stacking energy: -264.679 Base-Backbone interact. energy: -0.335 local terms energy: -289.811486 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -909.022339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.022339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.022339 (E_RNA) where: Base-Base interactions energy: -622.821 where: short stacking energy: -276.656 Base-Backbone interact. energy: -0.852 local terms energy: -285.349351 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -835.962601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.962601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.962601 (E_RNA) where: Base-Base interactions energy: -567.944 where: short stacking energy: -251.006 Base-Backbone interact. energy: -1.036 local terms energy: -266.982577 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -67.127 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -858.998263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.998263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.998263 (E_RNA) where: Base-Base interactions energy: -589.862 where: short stacking energy: -250.025 Base-Backbone interact. energy: -3.380 local terms energy: -265.756351 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -68.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -780.004408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.004408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.004408 (E_RNA) where: Base-Base interactions energy: -544.108 where: short stacking energy: -239.348 Base-Backbone interact. energy: -2.352 local terms energy: -233.543898 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -65.148 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -643.321657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.321657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.321657 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -215.900 Base-Backbone interact. energy: -0.315 local terms energy: -211.493927 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -21.917 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -583.519403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519403 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -170.782 Base-Backbone interact. energy: -1.265 local terms energy: -207.000125 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -33.699 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -400.378006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.378006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.378006 (E_RNA) where: Base-Base interactions energy: -230.481 where: short stacking energy: -117.576 Base-Backbone interact. energy: 2.633 local terms energy: -172.530097 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -11.741 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -350.056378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.056378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.056378 (E_RNA) where: Base-Base interactions energy: -188.098 where: short stacking energy: -106.547 Base-Backbone interact. energy: -1.565 local terms energy: -160.393670 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -25.979 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1016.062938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.062938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.062938 (E_RNA) where: Base-Base interactions energy: -713.420 where: short stacking energy: -294.376 Base-Backbone interact. energy: -2.632 local terms energy: -300.010915 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -931.925331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.925331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.925331 (E_RNA) where: Base-Base interactions energy: -644.738 where: short stacking energy: -280.271 Base-Backbone interact. energy: -0.969 local terms energy: -286.218493 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -86.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -916.137832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.137832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.137832 (E_RNA) where: Base-Base interactions energy: -630.974 where: short stacking energy: -283.137 Base-Backbone interact. energy: -3.111 local terms energy: -282.053524 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -833.066820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.066820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.066820 (E_RNA) where: Base-Base interactions energy: -565.398 where: short stacking energy: -262.259 Base-Backbone interact. energy: -3.203 local terms energy: -264.465878 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -851.835682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.835682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.835682 (E_RNA) where: Base-Base interactions energy: -588.463 where: short stacking energy: -249.032 Base-Backbone interact. energy: -3.573 local terms energy: -259.799710 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -806.097613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.097613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.097613 (E_RNA) where: Base-Base interactions energy: -569.030 where: short stacking energy: -227.656 Base-Backbone interact. energy: 0.507 local terms energy: -237.574625 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -631.829782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.829782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.829782 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -189.090 Base-Backbone interact. energy: 0.413 local terms energy: -230.405273 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -55.167 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -624.332784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.332784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.332784 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -194.607 Base-Backbone interact. energy: -1.395 local terms energy: -208.708001 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -454.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.832036 (E_RNA) where: Base-Base interactions energy: -279.709 where: short stacking energy: -128.894 Base-Backbone interact. energy: -1.890 local terms energy: -173.233170 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -17.100 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -340.687869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687869 (E_RNA) where: Base-Base interactions energy: -181.573 where: short stacking energy: -102.225 Base-Backbone interact. energy: -1.452 local terms energy: -157.663508 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -9.437 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -985.406086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.406086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.406086 (E_RNA) where: Base-Base interactions energy: -706.536 where: short stacking energy: -275.973 Base-Backbone interact. energy: 0.283 local terms energy: -279.153057 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -923.583391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.583391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.583391 (E_RNA) where: Base-Base interactions energy: -637.476 where: short stacking energy: -294.763 Base-Backbone interact. energy: -0.919 local terms energy: -285.188618 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -81.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -928.322274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.322274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.322274 (E_RNA) where: Base-Base interactions energy: -654.542 where: short stacking energy: -280.731 Base-Backbone interact. energy: -1.055 local terms energy: -272.725237 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -873.536320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.536320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.536320 (E_RNA) where: Base-Base interactions energy: -607.770 where: short stacking energy: -258.389 Base-Backbone interact. energy: 0.049 local terms energy: -265.815358 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -72.865 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -804.202769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.202769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.202769 (E_RNA) where: Base-Base interactions energy: -538.792 where: short stacking energy: -257.242 Base-Backbone interact. energy: 2.498 local terms energy: -267.908693 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -791.701606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.701606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.701606 (E_RNA) where: Base-Base interactions energy: -566.029 where: short stacking energy: -234.639 Base-Backbone interact. energy: 0.339 local terms energy: -226.012102 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -60.615 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: 93 Temperature: 1.200000 Total energy: -613.832402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.832402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.832402 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -194.441 Base-Backbone interact. energy: -0.877 local terms energy: -207.948036 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -670.657480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.657480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.657480 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -217.501 Base-Backbone interact. energy: 1.099 local terms energy: -225.710126 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -467.740006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.740006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.740006 (E_RNA) where: Base-Base interactions energy: -283.278 where: short stacking energy: -143.270 Base-Backbone interact. energy: -3.944 local terms energy: -180.518357 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -17.988 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -278.837445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.837445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.837445 (E_RNA) where: Base-Base interactions energy: -145.380 where: short stacking energy: -97.760 Base-Backbone interact. energy: -1.642 local terms energy: -131.815798 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -955.152359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.152359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.152359 (E_RNA) where: Base-Base interactions energy: -655.332 where: short stacking energy: -292.684 Base-Backbone interact. energy: -0.714 local terms energy: -299.106187 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -65.659 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -86.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -960.713697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.713697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.713697 (E_RNA) where: Base-Base interactions energy: -686.874 where: short stacking energy: -292.258 Base-Backbone interact. energy: -0.800 local terms energy: -273.039842 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -941.483764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.483764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.483764 (E_RNA) where: Base-Base interactions energy: -650.747 where: short stacking energy: -287.266 Base-Backbone interact. energy: -1.203 local terms energy: -289.533695 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -85.008 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -870.593412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.593412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.593412 (E_RNA) where: Base-Base interactions energy: -579.328 where: short stacking energy: -245.226 Base-Backbone interact. energy: -1.268 local terms energy: -289.997074 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -69.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -851.649675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.649675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.649675 (E_RNA) where: Base-Base interactions energy: -591.192 where: short stacking energy: -234.814 Base-Backbone interact. energy: -1.103 local terms energy: -259.354653 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -66.579 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -802.984656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.984656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.984656 (E_RNA) where: Base-Base interactions energy: -549.145 where: short stacking energy: -255.148 Base-Backbone interact. energy: -1.605 local terms energy: -252.234735 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -68.224 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: 94 Temperature: 1.200000 Total energy: -700.686895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.686895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.686895 (E_RNA) where: Base-Base interactions energy: -466.050 where: short stacking energy: -230.708 Base-Backbone interact. energy: -2.859 local terms energy: -231.777690 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -56.341 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -620.354827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.354827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.354827 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -204.060 Base-Backbone interact. energy: -1.733 local terms energy: -203.990249 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -499.181105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181105 (E_RNA) where: Base-Base interactions energy: -319.689 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.702 local terms energy: -178.790371 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -278.153530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.153530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.153530 (E_RNA) where: Base-Base interactions energy: -126.549 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.914 local terms energy: -150.691376 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -959.948896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.948896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.948896 (E_RNA) where: Base-Base interactions energy: -644.735 where: short stacking energy: -300.139 Base-Backbone interact. energy: -1.839 local terms energy: -313.374415 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -90.577 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -959.607034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.607034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.607034 (E_RNA) where: Base-Base interactions energy: -667.188 where: short stacking energy: -279.150 Base-Backbone interact. energy: -1.745 local terms energy: -290.674245 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -904.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.617418 (E_RNA) where: Base-Base interactions energy: -610.145 where: short stacking energy: -278.117 Base-Backbone interact. energy: -1.775 local terms energy: -292.697318 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -79.955 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: 95 Temperature: 1.050000 Total energy: -881.875617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.875617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.875617 (E_RNA) where: Base-Base interactions energy: -623.016 where: short stacking energy: -248.876 Base-Backbone interact. energy: -1.241 local terms energy: -257.618460 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -855.320757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.320757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.320757 (E_RNA) where: Base-Base interactions energy: -578.945 where: short stacking energy: -256.874 Base-Backbone interact. energy: -1.286 local terms energy: -275.089719 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -74.510 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -796.981214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.981214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.981214 (E_RNA) where: Base-Base interactions energy: -538.297 where: short stacking energy: -230.029 Base-Backbone interact. energy: -1.533 local terms energy: -257.151832 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -711.074572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.074572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.074572 (E_RNA) where: Base-Base interactions energy: -481.495 where: short stacking energy: -226.785 Base-Backbone interact. energy: 1.074 local terms energy: -230.653296 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -596.078391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.078391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078391 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -183.001 Base-Backbone interact. energy: -1.488 local terms energy: -208.197691 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -493.329101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.329101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.329101 (E_RNA) where: Base-Base interactions energy: -288.434 where: short stacking energy: -138.882 Base-Backbone interact. energy: -1.772 local terms energy: -203.122759 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -245.919504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.919504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.919504 (E_RNA) where: Base-Base interactions energy: -98.351 where: short stacking energy: -85.092 Base-Backbone interact. energy: -1.099 local terms energy: -146.469261 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: 6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -958.455409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.455409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.455409 (E_RNA) where: Base-Base interactions energy: -667.025 where: short stacking energy: -294.906 Base-Backbone interact. energy: -1.271 local terms energy: -290.160178 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -83.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -981.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.915446 (E_RNA) where: Base-Base interactions energy: -700.757 where: short stacking energy: -276.645 Base-Backbone interact. energy: 8.311 local terms energy: -289.469842 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -80.987 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -909.997414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.997414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.997414 (E_RNA) where: Base-Base interactions energy: -628.917 where: short stacking energy: -273.441 Base-Backbone interact. energy: -0.843 local terms energy: -280.237402 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -80.816 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -867.006295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.006295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.006295 (E_RNA) where: Base-Base interactions energy: -616.551 where: short stacking energy: -259.152 Base-Backbone interact. energy: -0.591 local terms energy: -249.864272 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -861.259848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.259848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.259848 (E_RNA) where: Base-Base interactions energy: -618.563 where: short stacking energy: -261.054 Base-Backbone interact. energy: -0.021 local terms energy: -242.675996 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -798.766143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.766143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.766143 (E_RNA) where: Base-Base interactions energy: -547.399 where: short stacking energy: -242.228 Base-Backbone interact. energy: -2.287 local terms energy: -249.079889 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -702.798566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.798566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.798566 (E_RNA) where: Base-Base interactions energy: -461.466 where: short stacking energy: -229.114 Base-Backbone interact. energy: -0.869 local terms energy: -240.462850 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -579.864425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864425 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -175.888 Base-Backbone interact. energy: 0.014 local terms energy: -204.810983 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -529.505647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.505647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.505647 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -132.572 Base-Backbone interact. energy: -1.088 local terms energy: -202.810941 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -240.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.523346 (E_RNA) where: Base-Base interactions energy: -94.508 where: short stacking energy: -80.995 Base-Backbone interact. energy: -2.089 local terms energy: -143.926170 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -947.264136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.264136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.264136 (E_RNA) where: Base-Base interactions energy: -652.929 where: short stacking energy: -305.367 Base-Backbone interact. energy: -2.496 local terms energy: -291.838570 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -970.421188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.421188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.421188 (E_RNA) where: Base-Base interactions energy: -701.733 where: short stacking energy: -278.979 Base-Backbone interact. energy: -0.561 local terms energy: -268.127796 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -72.114 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -887.913086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.913086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.913086 (E_RNA) where: Base-Base interactions energy: -606.291 where: short stacking energy: -269.784 Base-Backbone interact. energy: 1.192 local terms energy: -282.814681 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -74.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -891.791816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.791816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.791816 (E_RNA) where: Base-Base interactions energy: -636.043 where: short stacking energy: -269.318 Base-Backbone interact. energy: -1.813 local terms energy: -253.935589 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -835.932210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.932210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.932210 (E_RNA) where: Base-Base interactions energy: -590.517 where: short stacking energy: -231.836 Base-Backbone interact. energy: -0.796 local terms energy: -244.618776 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -57.597 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -809.338893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.338893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.338893 (E_RNA) where: Base-Base interactions energy: -538.866 where: short stacking energy: -257.464 Base-Backbone interact. energy: -5.922 local terms energy: -264.550858 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -70.747 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -678.949355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.949355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.949355 (E_RNA) where: Base-Base interactions energy: -450.950 where: short stacking energy: -211.105 Base-Backbone interact. energy: -1.354 local terms energy: -226.644634 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -600.701596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.701596 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -173.264 Base-Backbone interact. energy: -1.310 local terms energy: -228.189211 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -507.092059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.092059 (E_RNA) where: Base-Base interactions energy: -295.835 where: short stacking energy: -145.674 Base-Backbone interact. energy: -1.430 local terms energy: -209.826603 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -294.873495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.873495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.873495 (E_RNA) where: Base-Base interactions energy: -144.338 where: short stacking energy: -93.179 Base-Backbone interact. energy: 0.218 local terms energy: -150.753287 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: 2.640 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: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -987.221061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.221061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.221061 (E_RNA) where: Base-Base interactions energy: -713.362 where: short stacking energy: -280.429 Base-Backbone interact. energy: -1.180 local terms energy: -272.679132 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -938.169886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.169886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.169886 (E_RNA) where: Base-Base interactions energy: -650.882 where: short stacking energy: -289.972 Base-Backbone interact. energy: -0.886 local terms energy: -286.402654 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -78.286 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -910.270202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.270202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.270202 (E_RNA) where: Base-Base interactions energy: -630.232 where: short stacking energy: -288.426 Base-Backbone interact. energy: -3.159 local terms energy: -276.879727 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -81.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -888.253928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.253928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.253928 (E_RNA) where: Base-Base interactions energy: -608.508 where: short stacking energy: -253.014 Base-Backbone interact. energy: 0.117 local terms energy: -279.863150 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -70.874 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -858.784928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.784928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.784928 (E_RNA) where: Base-Base interactions energy: -619.666 where: short stacking energy: -254.242 Base-Backbone interact. energy: -1.575 local terms energy: -237.543285 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -783.765897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.765897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.765897 (E_RNA) where: Base-Base interactions energy: -529.801 where: short stacking energy: -232.331 Base-Backbone interact. energy: -1.692 local terms energy: -252.271991 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -709.533318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.533318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.533318 (E_RNA) where: Base-Base interactions energy: -488.025 where: short stacking energy: -227.231 Base-Backbone interact. energy: -1.305 local terms energy: -220.203712 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -60.861 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -595.341109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341109 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -186.922 Base-Backbone interact. energy: -1.116 local terms energy: -216.481455 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -25.986 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: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -443.915693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.915693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.915693 (E_RNA) where: Base-Base interactions energy: -253.969 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.816 local terms energy: -189.130423 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -324.598660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.598660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.598660 (E_RNA) where: Base-Base interactions energy: -184.310 where: short stacking energy: -93.093 Base-Backbone interact. energy: 1.467 local terms energy: -141.754980 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: 4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -981.213523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.213523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.213523 (E_RNA) where: Base-Base interactions energy: -705.670 where: short stacking energy: -292.364 Base-Backbone interact. energy: -2.452 local terms energy: -273.091441 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -77.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -938.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.796409 (E_RNA) where: Base-Base interactions energy: -648.626 where: short stacking energy: -286.393 Base-Backbone interact. energy: -1.144 local terms energy: -289.026373 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -81.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -902.649495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.649495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.649495 (E_RNA) where: Base-Base interactions energy: -607.463 where: short stacking energy: -272.489 Base-Backbone interact. energy: -1.061 local terms energy: -294.125771 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -80.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -866.708829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.708829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.708829 (E_RNA) where: Base-Base interactions energy: -602.453 where: short stacking energy: -230.291 Base-Backbone interact. energy: -0.374 local terms energy: -263.882288 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -59.637 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -839.327715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.327715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.327715 (E_RNA) where: Base-Base interactions energy: -601.360 where: short stacking energy: -233.296 Base-Backbone interact. energy: -1.559 local terms energy: -236.409015 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -762.304560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.304560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.304560 (E_RNA) where: Base-Base interactions energy: -505.208 where: short stacking energy: -224.069 Base-Backbone interact. energy: -1.981 local terms energy: -255.115630 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -722.358539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.358539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.358539 (E_RNA) where: Base-Base interactions energy: -461.895 where: short stacking energy: -219.753 Base-Backbone interact. energy: -2.126 local terms energy: -258.337699 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -60.817 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -623.934632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.934632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.934632 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -199.239 Base-Backbone interact. energy: -1.423 local terms energy: -219.363417 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -46.382 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -411.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.454023 (E_RNA) where: Base-Base interactions energy: -242.215 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.948 local terms energy: -168.291383 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -19.047 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: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -275.843314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.843314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.843314 (E_RNA) where: Base-Base interactions energy: -137.355 where: short stacking energy: -84.381 Base-Backbone interact. energy: -1.906 local terms energy: -136.582404 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: 5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -952.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.788335 (E_RNA) where: Base-Base interactions energy: -660.240 where: short stacking energy: -290.683 Base-Backbone interact. energy: 1.004 local terms energy: -293.552239 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -81.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -949.153145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.153145 (E_RNA) where: Base-Base interactions energy: -672.558 where: short stacking energy: -271.195 Base-Backbone interact. energy: 1.223 local terms energy: -277.818578 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -71.319 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -917.738421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.738421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.738421 (E_RNA) where: Base-Base interactions energy: -652.210 where: short stacking energy: -282.908 Base-Backbone interact. energy: -1.249 local terms energy: -264.279916 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -872.597605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.597605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.597605 (E_RNA) where: Base-Base interactions energy: -618.579 where: short stacking energy: -254.594 Base-Backbone interact. energy: -1.154 local terms energy: -252.865363 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -57.408 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -848.380448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.380448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.380448 (E_RNA) where: Base-Base interactions energy: -575.486 where: short stacking energy: -248.098 Base-Backbone interact. energy: -1.476 local terms energy: -271.417934 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -73.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -817.495186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.495186 (E_RNA) where: Base-Base interactions energy: -559.998 where: short stacking energy: -251.415 Base-Backbone interact. energy: -0.894 local terms energy: -256.603460 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -728.934336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.934336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.934336 (E_RNA) where: Base-Base interactions energy: -487.623 where: short stacking energy: -241.060 Base-Backbone interact. energy: -0.801 local terms energy: -240.510871 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -64.112 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -649.479693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.479693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.479693 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -192.445 Base-Backbone interact. energy: -1.249 local terms energy: -237.470622 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -435.294165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.294165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.294165 (E_RNA) where: Base-Base interactions energy: -234.604 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.202 local terms energy: -200.487864 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -287.701875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.701875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.701875 (E_RNA) where: Base-Base interactions energy: -154.426 where: short stacking energy: -97.837 Base-Backbone interact. energy: 1.099 local terms energy: -134.374880 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -3.640 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: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -970.093203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.093203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.093203 (E_RNA) where: Base-Base interactions energy: -665.732 where: short stacking energy: -293.033 Base-Backbone interact. energy: -0.603 local terms energy: -303.757990 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -83.244 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -967.441225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.441225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.441225 (E_RNA) where: Base-Base interactions energy: -684.969 where: short stacking energy: -276.903 Base-Backbone interact. energy: -0.833 local terms energy: -281.638880 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -935.517597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.517597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.517597 (E_RNA) where: Base-Base interactions energy: -630.895 where: short stacking energy: -297.311 Base-Backbone interact. energy: -0.457 local terms energy: -304.166003 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -862.662992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.662992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.662992 (E_RNA) where: Base-Base interactions energy: -611.772 where: short stacking energy: -252.512 Base-Backbone interact. energy: -2.567 local terms energy: -248.323568 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -853.108007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.108007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.108007 (E_RNA) where: Base-Base interactions energy: -595.201 where: short stacking energy: -239.842 Base-Backbone interact. energy: -1.025 local terms energy: -256.881600 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -64.939 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -772.958443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.958443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.958443 (E_RNA) where: Base-Base interactions energy: -508.656 where: short stacking energy: -222.528 Base-Backbone interact. energy: -3.170 local terms energy: -261.132481 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -58.526 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -675.425224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.425224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.425224 (E_RNA) where: Base-Base interactions energy: -456.654 where: short stacking energy: -204.126 Base-Backbone interact. energy: -1.184 local terms energy: -217.586945 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -30.024 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -656.441224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.441224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.441224 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -212.267 Base-Backbone interact. energy: -0.907 local terms energy: -217.521163 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -32.573 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -428.012712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.012712 (E_RNA) where: Base-Base interactions energy: -258.372 where: short stacking energy: -133.092 Base-Backbone interact. energy: 0.434 local terms energy: -170.074270 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -297.506715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.506715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.506715 (E_RNA) where: Base-Base interactions energy: -123.312 where: short stacking energy: -75.277 Base-Backbone interact. energy: 0.765 local terms energy: -174.959879 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -967.822594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.822594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.822594 (E_RNA) where: Base-Base interactions energy: -663.631 where: short stacking energy: -284.704 Base-Backbone interact. energy: -1.733 local terms energy: -302.458213 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -81.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -942.371431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.371431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.371431 (E_RNA) where: Base-Base interactions energy: -662.173 where: short stacking energy: -286.002 Base-Backbone interact. energy: -2.494 local terms energy: -277.704309 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -76.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -924.314962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.314962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.314962 (E_RNA) where: Base-Base interactions energy: -634.807 where: short stacking energy: -287.952 Base-Backbone interact. energy: -2.166 local terms energy: -287.341156 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -73.977 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -852.481068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.481068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.481068 (E_RNA) where: Base-Base interactions energy: -588.345 where: short stacking energy: -244.791 Base-Backbone interact. energy: -2.257 local terms energy: -261.878820 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -63.389 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: 102 Temperature: 1.100000 Total energy: -858.071191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.071191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.071191 (E_RNA) where: Base-Base interactions energy: -598.129 where: short stacking energy: -247.071 Base-Backbone interact. energy: -0.692 local terms energy: -259.249800 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -770.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.415092 (E_RNA) where: Base-Base interactions energy: -522.663 where: short stacking energy: -237.128 Base-Backbone interact. energy: -0.751 local terms energy: -247.001516 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -662.937034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.937034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.937034 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -203.433 Base-Backbone interact. energy: -0.007 local terms energy: -245.226939 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -678.168496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.168496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.168496 (E_RNA) where: Base-Base interactions energy: -447.633 where: short stacking energy: -209.698 Base-Backbone interact. energy: -1.001 local terms energy: -229.533531 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -381.610393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.610393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.610393 (E_RNA) where: Base-Base interactions energy: -200.149 where: short stacking energy: -103.673 Base-Backbone interact. energy: 1.503 local terms energy: -182.964349 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -35.385 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -302.278902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.278902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.278902 (E_RNA) where: Base-Base interactions energy: -133.451 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.080 local terms energy: -168.748392 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -997.157249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.157249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.157249 (E_RNA) where: Base-Base interactions energy: -702.427 where: short stacking energy: -284.484 Base-Backbone interact. energy: -1.637 local terms energy: -293.093326 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -79.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -937.887435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.887435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.887435 (E_RNA) where: Base-Base interactions energy: -648.115 where: short stacking energy: -278.470 Base-Backbone interact. energy: -0.087 local terms energy: -289.685553 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -934.328302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.328302 (E_RNA) where: Base-Base interactions energy: -640.143 where: short stacking energy: -299.398 Base-Backbone interact. energy: -0.747 local terms energy: -293.438556 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -90.259 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -882.977760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.977760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.977760 (E_RNA) where: Base-Base interactions energy: -626.664 where: short stacking energy: -253.467 Base-Backbone interact. energy: 0.566 local terms energy: -256.880277 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -842.809228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.809228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.809228 (E_RNA) where: Base-Base interactions energy: -597.957 where: short stacking energy: -236.815 Base-Backbone interact. energy: -1.292 local terms energy: -243.559755 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -62.087 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -797.080644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.080644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.080644 (E_RNA) where: Base-Base interactions energy: -546.824 where: short stacking energy: -226.130 Base-Backbone interact. energy: 4.375 local terms energy: -254.631057 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -70.225 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -657.389187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.389187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.389187 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -202.937 Base-Backbone interact. energy: 1.446 local terms energy: -229.883730 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -706.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.478177 (E_RNA) where: Base-Base interactions energy: -470.659 where: short stacking energy: -199.824 Base-Backbone interact. energy: -2.686 local terms energy: -233.133796 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -53.247 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -420.075034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.075034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.075034 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -110.764 Base-Backbone interact. energy: -1.694 local terms energy: -186.893588 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -298.000208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.000208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.000208 (E_RNA) where: Base-Base interactions energy: -133.508 where: short stacking energy: -77.647 Base-Backbone interact. energy: 2.348 local terms energy: -166.840577 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: 3.671 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -990.381883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.381883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.381883 (E_RNA) where: Base-Base interactions energy: -701.505 where: short stacking energy: -279.311 Base-Backbone interact. energy: -1.281 local terms energy: -287.595975 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -77.345 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -957.275202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.275202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.275202 (E_RNA) where: Base-Base interactions energy: -662.559 where: short stacking energy: -283.998 Base-Backbone interact. energy: -2.849 local terms energy: -291.866734 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -79.338 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -939.274796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.274796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.274796 (E_RNA) where: Base-Base interactions energy: -651.943 where: short stacking energy: -287.193 Base-Backbone interact. energy: -2.227 local terms energy: -285.104826 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -83.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -892.090656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.090656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.090656 (E_RNA) where: Base-Base interactions energy: -611.804 where: short stacking energy: -257.151 Base-Backbone interact. energy: -2.170 local terms energy: -278.116683 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -73.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -844.637968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.637968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.637968 (E_RNA) where: Base-Base interactions energy: -589.985 where: short stacking energy: -238.276 Base-Backbone interact. energy: -1.180 local terms energy: -253.473272 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -788.654647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.654647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.654647 (E_RNA) where: Base-Base interactions energy: -536.978 where: short stacking energy: -242.835 Base-Backbone interact. energy: -1.902 local terms energy: -249.774764 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -719.907747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.907747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.907747 (E_RNA) where: Base-Base interactions energy: -484.689 where: short stacking energy: -198.869 Base-Backbone interact. energy: 1.552 local terms energy: -236.770710 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -651.619426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.619426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.619426 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -197.447 Base-Backbone interact. energy: -1.640 local terms energy: -209.324323 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -481.737260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.737260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.737260 (E_RNA) where: Base-Base interactions energy: -296.907 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.880 local terms energy: -183.950186 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -20.803 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -355.987469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987469 (E_RNA) where: Base-Base interactions energy: -181.566 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.487 local terms energy: -173.935057 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -19.851 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -983.031939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.031939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.031939 (E_RNA) where: Base-Base interactions energy: -689.802 where: short stacking energy: -281.206 Base-Backbone interact. energy: 1.715 local terms energy: -294.944281 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -936.068532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.068532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.068532 (E_RNA) where: Base-Base interactions energy: -657.486 where: short stacking energy: -305.283 Base-Backbone interact. energy: 0.573 local terms energy: -279.155356 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -89.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -940.407447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.407447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.407447 (E_RNA) where: Base-Base interactions energy: -651.242 where: short stacking energy: -277.825 Base-Backbone interact. energy: -1.079 local terms energy: -288.085846 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -81.314 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -878.489741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.489741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.489741 (E_RNA) where: Base-Base interactions energy: -604.217 where: short stacking energy: -258.178 Base-Backbone interact. energy: -2.533 local terms energy: -271.740632 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -816.662798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.662798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.662798 (E_RNA) where: Base-Base interactions energy: -563.052 where: short stacking energy: -236.623 Base-Backbone interact. energy: -2.114 local terms energy: -251.496150 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -745.159152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.159152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.159152 (E_RNA) where: Base-Base interactions energy: -497.660 where: short stacking energy: -214.627 Base-Backbone interact. energy: -2.471 local terms energy: -245.028167 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -57.355 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -752.559295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.559295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.559295 (E_RNA) where: Base-Base interactions energy: -507.514 where: short stacking energy: -238.614 Base-Backbone interact. energy: -0.685 local terms energy: -244.360198 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -58.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -651.919644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.919644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.919644 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -203.269 Base-Backbone interact. energy: -1.065 local terms energy: -218.435514 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -478.908728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.908728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908728 (E_RNA) where: Base-Base interactions energy: -299.832 where: short stacking energy: -147.326 Base-Backbone interact. energy: 0.491 local terms energy: -179.566860 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -20.579 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -385.145078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.145078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.145078 (E_RNA) where: Base-Base interactions energy: -237.380 where: short stacking energy: -122.680 Base-Backbone interact. energy: 2.743 local terms energy: -150.507788 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1000.223515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.223515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.223515 (E_RNA) where: Base-Base interactions energy: -706.576 where: short stacking energy: -290.111 Base-Backbone interact. energy: -0.849 local terms energy: -292.798679 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -83.377 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -955.728874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.728874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.728874 (E_RNA) where: Base-Base interactions energy: -662.834 where: short stacking energy: -293.609 Base-Backbone interact. energy: -1.779 local terms energy: -291.115112 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -88.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -959.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.062200 (E_RNA) where: Base-Base interactions energy: -667.881 where: short stacking energy: -279.872 Base-Backbone interact. energy: -1.645 local terms energy: -289.536371 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -874.559028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.559028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.559028 (E_RNA) where: Base-Base interactions energy: -603.391 where: short stacking energy: -264.842 Base-Backbone interact. energy: 0.309 local terms energy: -271.476926 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -68.498 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -795.043030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.043030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.043030 (E_RNA) where: Base-Base interactions energy: -546.095 where: short stacking energy: -223.561 Base-Backbone interact. energy: -2.014 local terms energy: -246.934202 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -761.429614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.429614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.429614 (E_RNA) where: Base-Base interactions energy: -518.318 where: short stacking energy: -238.703 Base-Backbone interact. energy: -1.284 local terms energy: -241.827384 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -64.585 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -785.159616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.159616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.159616 (E_RNA) where: Base-Base interactions energy: -539.412 where: short stacking energy: -239.342 Base-Backbone interact. energy: -1.337 local terms energy: -244.411075 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -643.687355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.687355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.687355 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -205.233 Base-Backbone interact. energy: 2.871 local terms energy: -204.755028 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -488.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517791 (E_RNA) where: Base-Base interactions energy: -306.290 where: short stacking energy: -133.641 Base-Backbone interact. energy: 0.005 local terms energy: -182.232119 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -369.109476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.109476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.109476 (E_RNA) where: Base-Base interactions energy: -210.518 where: short stacking energy: -111.375 Base-Backbone interact. energy: 0.245 local terms energy: -158.836511 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: 3.132 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1020.161550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.161550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.161550 (E_RNA) where: Base-Base interactions energy: -732.314 where: short stacking energy: -303.787 Base-Backbone interact. energy: 1.647 local terms energy: -289.494806 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -978.606464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.606464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.606464 (E_RNA) where: Base-Base interactions energy: -689.806 where: short stacking energy: -298.700 Base-Backbone interact. energy: 0.407 local terms energy: -289.206901 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -87.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -917.856898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.856898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.856898 (E_RNA) where: Base-Base interactions energy: -645.952 where: short stacking energy: -260.509 Base-Backbone interact. energy: -0.723 local terms energy: -271.182282 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -75.161 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -884.502744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.502744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.502744 (E_RNA) where: Base-Base interactions energy: -615.883 where: short stacking energy: -253.380 Base-Backbone interact. energy: -1.308 local terms energy: -267.312034 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -69.832 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -821.932741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.932741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.932741 (E_RNA) where: Base-Base interactions energy: -554.272 where: short stacking energy: -204.056 Base-Backbone interact. energy: -1.109 local terms energy: -266.552302 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -799.051561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.051561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.051561 (E_RNA) where: Base-Base interactions energy: -567.105 where: short stacking energy: -239.390 Base-Backbone interact. energy: -1.332 local terms energy: -230.614796 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -713.961843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.961843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.961843 (E_RNA) where: Base-Base interactions energy: -501.807 where: short stacking energy: -242.633 Base-Backbone interact. energy: -1.133 local terms energy: -211.022077 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -633.610481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.610481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.610481 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -184.340 Base-Backbone interact. energy: -1.739 local terms energy: -217.255139 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -521.730672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.730672 (E_RNA) where: Base-Base interactions energy: -330.696 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.138 local terms energy: -190.896620 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -426.978121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.978121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978121 (E_RNA) where: Base-Base interactions energy: -243.451 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.134 local terms energy: -183.393023 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1005.794365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.794365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.794365 (E_RNA) where: Base-Base interactions energy: -710.804 where: short stacking energy: -293.150 Base-Backbone interact. energy: -0.814 local terms energy: -294.176717 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -995.507664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.507664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.507664 (E_RNA) where: Base-Base interactions energy: -692.046 where: short stacking energy: -304.985 Base-Backbone interact. energy: -1.081 local terms energy: -302.381050 where: bonds (distance) C4'-P energy: -58.961 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -89.235 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: 108 Temperature: 1.000000 Total energy: -913.057102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.057102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.057102 (E_RNA) where: Base-Base interactions energy: -628.828 where: short stacking energy: -268.490 Base-Backbone interact. energy: -3.941 local terms energy: -280.288124 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -78.093 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -872.920972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.920972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.920972 (E_RNA) where: Base-Base interactions energy: -605.229 where: short stacking energy: -266.142 Base-Backbone interact. energy: 4.999 local terms energy: -272.690807 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -71.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -823.589740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.589740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.589740 (E_RNA) where: Base-Base interactions energy: -551.671 where: short stacking energy: -239.660 Base-Backbone interact. energy: -1.324 local terms energy: -270.594732 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -788.579733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.579733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.579733 (E_RNA) where: Base-Base interactions energy: -533.961 where: short stacking energy: -214.267 Base-Backbone interact. energy: -0.885 local terms energy: -253.733656 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -62.292 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -694.732999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.732999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.732999 (E_RNA) where: Base-Base interactions energy: -489.766 where: short stacking energy: -204.568 Base-Backbone interact. energy: -0.692 local terms energy: -204.274585 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -650.078496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.078496 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -198.032 Base-Backbone interact. energy: -0.372 local terms energy: -224.455678 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -470.005094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.005094 (E_RNA) where: Base-Base interactions energy: -286.045 where: short stacking energy: -136.925 Base-Backbone interact. energy: 2.535 local terms energy: -186.494749 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -26.931 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -410.563953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.563953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.563953 (E_RNA) where: Base-Base interactions energy: -241.827 where: short stacking energy: -134.974 Base-Backbone interact. energy: 0.763 local terms energy: -169.500713 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1000.018240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.018240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.018240 (E_RNA) where: Base-Base interactions energy: -721.219 where: short stacking energy: -290.691 Base-Backbone interact. energy: 2.683 local terms energy: -281.482450 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -966.010870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.010870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.010870 (E_RNA) where: Base-Base interactions energy: -668.678 where: short stacking energy: -287.186 Base-Backbone interact. energy: -1.266 local terms energy: -296.067195 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -910.306731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.306731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.306731 (E_RNA) where: Base-Base interactions energy: -631.776 where: short stacking energy: -275.117 Base-Backbone interact. energy: -0.385 local terms energy: -278.145614 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -866.602682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.602682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.602682 (E_RNA) where: Base-Base interactions energy: -603.469 where: short stacking energy: -261.477 Base-Backbone interact. energy: -3.093 local terms energy: -260.041148 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -829.551183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.551183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.551183 (E_RNA) where: Base-Base interactions energy: -573.844 where: short stacking energy: -269.459 Base-Backbone interact. energy: -0.357 local terms energy: -255.350891 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -802.711503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.711503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.711503 (E_RNA) where: Base-Base interactions energy: -554.301 where: short stacking energy: -230.539 Base-Backbone interact. energy: 1.733 local terms energy: -250.143079 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -697.763453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.763453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.763453 (E_RNA) where: Base-Base interactions energy: -479.241 where: short stacking energy: -218.787 Base-Backbone interact. energy: -0.765 local terms energy: -217.757605 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -658.800116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.800116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.800116 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -210.847 Base-Backbone interact. energy: 0.142 local terms energy: -214.418401 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -443.958250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.958250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.958250 (E_RNA) where: Base-Base interactions energy: -291.210 where: short stacking energy: -145.394 Base-Backbone interact. energy: 1.753 local terms energy: -154.501319 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -373.935490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.935490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.935490 (E_RNA) where: Base-Base interactions energy: -207.199 where: short stacking energy: -98.985 Base-Backbone interact. energy: -1.312 local terms energy: -165.424753 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -7.949 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: 110 Temperature: 0.900000 Total energy: -980.522257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.522257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.522257 (E_RNA) where: Base-Base interactions energy: -692.793 where: short stacking energy: -284.285 Base-Backbone interact. energy: 0.082 local terms energy: -287.811010 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -77.859 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -963.560665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.560665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.560665 (E_RNA) where: Base-Base interactions energy: -680.855 where: short stacking energy: -305.052 Base-Backbone interact. energy: -0.864 local terms energy: -281.842370 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -85.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -910.490536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.490536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.490536 (E_RNA) where: Base-Base interactions energy: -629.365 where: short stacking energy: -267.573 Base-Backbone interact. energy: 0.939 local terms energy: -282.064450 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -73.336 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: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -867.100704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.100704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.100704 (E_RNA) where: Base-Base interactions energy: -612.191 where: short stacking energy: -253.455 Base-Backbone interact. energy: -2.178 local terms energy: -252.731425 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -819.791266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.791266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.791266 (E_RNA) where: Base-Base interactions energy: -556.212 where: short stacking energy: -238.932 Base-Backbone interact. energy: -2.424 local terms energy: -261.155368 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -799.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.107627 (E_RNA) where: Base-Base interactions energy: -521.832 where: short stacking energy: -243.485 Base-Backbone interact. energy: -2.825 local terms energy: -274.450992 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -72.332 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -677.473060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.473060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.473060 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -207.928 Base-Backbone interact. energy: -0.941 local terms energy: -234.745113 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -55.143 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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -699.143410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.143410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.143410 (E_RNA) where: Base-Base interactions energy: -466.415 where: short stacking energy: -222.920 Base-Backbone interact. energy: -1.578 local terms energy: -231.151039 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -447.830644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.830644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.830644 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -133.084 Base-Backbone interact. energy: -1.330 local terms energy: -193.562906 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -25.024 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -389.329222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.329222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.329222 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -108.630 Base-Backbone interact. energy: 2.150 local terms energy: -184.451693 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -987.557505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.557505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.557505 (E_RNA) where: Base-Base interactions energy: -705.731 where: short stacking energy: -285.211 Base-Backbone interact. energy: -2.385 local terms energy: -279.440908 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -77.939 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -964.865304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.865304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.865304 (E_RNA) where: Base-Base interactions energy: -669.291 where: short stacking energy: -300.612 Base-Backbone interact. energy: 0.443 local terms energy: -296.017791 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -79.572 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -922.084104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.084104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.084104 (E_RNA) where: Base-Base interactions energy: -652.778 where: short stacking energy: -272.864 Base-Backbone interact. energy: 0.984 local terms energy: -270.290393 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -832.899671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.899671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.899671 (E_RNA) where: Base-Base interactions energy: -562.274 where: short stacking energy: -237.416 Base-Backbone interact. energy: -1.057 local terms energy: -269.568868 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -798.050940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.050940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.050940 (E_RNA) where: Base-Base interactions energy: -551.478 where: short stacking energy: -241.778 Base-Backbone interact. energy: -2.891 local terms energy: -243.681183 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -72.144 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: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -810.354186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.354186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.354186 (E_RNA) where: Base-Base interactions energy: -566.903 where: short stacking energy: -260.676 Base-Backbone interact. energy: -0.880 local terms energy: -242.571855 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -688.777911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.777911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.777911 (E_RNA) where: Base-Base interactions energy: -451.723 where: short stacking energy: -218.610 Base-Backbone interact. energy: -0.526 local terms energy: -236.529568 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -695.075175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.075175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.075175 (E_RNA) where: Base-Base interactions energy: -486.597 where: short stacking energy: -206.425 Base-Backbone interact. energy: -1.904 local terms energy: -206.574111 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -447.527352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.527352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.527352 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -143.842 Base-Backbone interact. energy: 0.828 local terms energy: -182.186444 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -391.387770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.387770 (E_RNA) where: Base-Base interactions energy: -208.101 where: short stacking energy: -128.946 Base-Backbone interact. energy: -1.451 local terms energy: -181.835340 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -962.811107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.811107 (E_RNA) where: Base-Base interactions energy: -669.920 where: short stacking energy: -270.603 Base-Backbone interact. energy: -2.149 local terms energy: -290.742492 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -78.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -964.311408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.311408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.311408 (E_RNA) where: Base-Base interactions energy: -666.683 where: short stacking energy: -295.365 Base-Backbone interact. energy: -1.740 local terms energy: -295.889214 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -85.757 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -926.688652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.688652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.688652 (E_RNA) where: Base-Base interactions energy: -658.827 where: short stacking energy: -285.504 Base-Backbone interact. energy: -1.550 local terms energy: -266.311749 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -74.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -820.128478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.128478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.128478 (E_RNA) where: Base-Base interactions energy: -559.839 where: short stacking energy: -243.444 Base-Backbone interact. energy: 0.228 local terms energy: -260.517081 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -69.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -834.193462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.193462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.193462 (E_RNA) where: Base-Base interactions energy: -573.865 where: short stacking energy: -264.160 Base-Backbone interact. energy: -0.415 local terms energy: -259.913814 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -66.581 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -780.212221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.212221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.212221 (E_RNA) where: Base-Base interactions energy: -551.977 where: short stacking energy: -243.129 Base-Backbone interact. energy: 0.325 local terms energy: -228.560256 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -669.030681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.030681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.030681 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -185.849 Base-Backbone interact. energy: -0.567 local terms energy: -225.381759 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -641.850266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.850266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.850266 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -182.024 Base-Backbone interact. energy: -0.702 local terms energy: -230.988679 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -39.484 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -397.587497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.587497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.587497 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.886 local terms energy: -178.138679 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -9.461 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -409.459189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.459189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.459189 (E_RNA) where: Base-Base interactions energy: -232.431 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.748 local terms energy: -176.279593 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -973.793577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.793577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.793577 (E_RNA) where: Base-Base interactions energy: -672.989 where: short stacking energy: -288.038 Base-Backbone interact. energy: -0.210 local terms energy: -300.594909 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -959.882524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.882524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.882524 (E_RNA) where: Base-Base interactions energy: -674.697 where: short stacking energy: -295.157 Base-Backbone interact. energy: 4.077 local terms energy: -289.262339 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -83.260 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -918.458570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.458570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.458570 (E_RNA) where: Base-Base interactions energy: -646.045 where: short stacking energy: -278.368 Base-Backbone interact. energy: -1.002 local terms energy: -271.411224 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -840.634705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.634705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.634705 (E_RNA) where: Base-Base interactions energy: -570.641 where: short stacking energy: -256.016 Base-Backbone interact. energy: 1.354 local terms energy: -271.346981 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -67.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -806.872264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.872264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.872264 (E_RNA) where: Base-Base interactions energy: -540.139 where: short stacking energy: -246.337 Base-Backbone interact. energy: 0.422 local terms energy: -267.155269 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -795.426513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.426513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.426513 (E_RNA) where: Base-Base interactions energy: -555.215 where: short stacking energy: -248.384 Base-Backbone interact. energy: -0.950 local terms energy: -239.261405 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -693.377382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.377382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.377382 (E_RNA) where: Base-Base interactions energy: -448.289 where: short stacking energy: -211.980 Base-Backbone interact. energy: -1.567 local terms energy: -243.521646 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -59.666 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: 113 Temperature: 1.250000 Total energy: -632.967175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.967175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.967175 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.170 local terms energy: -216.118824 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -435.174658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.174658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.174658 (E_RNA) where: Base-Base interactions energy: -271.391 where: short stacking energy: -141.505 Base-Backbone interact. energy: 0.312 local terms energy: -164.096266 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -378.896843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896843 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -109.105 Base-Backbone interact. energy: -1.392 local terms energy: -180.903265 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -8.281 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -979.805288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.805288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.805288 (E_RNA) where: Base-Base interactions energy: -683.302 where: short stacking energy: -293.494 Base-Backbone interact. energy: -2.178 local terms energy: -294.324766 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -963.648132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.648132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.648132 (E_RNA) where: Base-Base interactions energy: -678.362 where: short stacking energy: -287.443 Base-Backbone interact. energy: -0.228 local terms energy: -285.058104 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -75.627 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -915.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.609984 (E_RNA) where: Base-Base interactions energy: -633.626 where: short stacking energy: -272.777 Base-Backbone interact. energy: 0.155 local terms energy: -282.138849 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -76.367 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -842.601167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.601167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.601167 (E_RNA) where: Base-Base interactions energy: -583.054 where: short stacking energy: -235.175 Base-Backbone interact. energy: -3.194 local terms energy: -256.353622 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -64.377 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -821.796816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.796816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.796816 (E_RNA) where: Base-Base interactions energy: -571.966 where: short stacking energy: -246.490 Base-Backbone interact. energy: -2.800 local terms energy: -247.031229 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -804.459058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.459058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.459058 (E_RNA) where: Base-Base interactions energy: -550.326 where: short stacking energy: -257.070 Base-Backbone interact. energy: 1.729 local terms energy: -255.862507 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -692.576745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.576745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.576745 (E_RNA) where: Base-Base interactions energy: -460.096 where: short stacking energy: -220.154 Base-Backbone interact. energy: -1.948 local terms energy: -230.532221 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -54.287 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -645.624857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.624857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.624857 (E_RNA) where: Base-Base interactions energy: -442.431 where: short stacking energy: -199.097 Base-Backbone interact. energy: -0.010 local terms energy: -203.184480 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -468.342732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.342732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.342732 (E_RNA) where: Base-Base interactions energy: -285.784 where: short stacking energy: -138.300 Base-Backbone interact. energy: 0.664 local terms energy: -183.223145 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -376.404605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.404605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.404605 (E_RNA) where: Base-Base interactions energy: -213.555 where: short stacking energy: -106.809 Base-Backbone interact. energy: -1.302 local terms energy: -161.548052 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -29.976 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -977.391307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.391307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.391307 (E_RNA) where: Base-Base interactions energy: -678.663 where: short stacking energy: -281.374 Base-Backbone interact. energy: -2.013 local terms energy: -296.716036 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -77.887 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -970.941648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.941648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.941648 (E_RNA) where: Base-Base interactions energy: -671.407 where: short stacking energy: -290.206 Base-Backbone interact. energy: -0.577 local terms energy: -298.958400 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -83.049 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -929.095584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.095584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.095584 (E_RNA) where: Base-Base interactions energy: -670.391 where: short stacking energy: -275.099 Base-Backbone interact. energy: -1.245 local terms energy: -257.459384 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -855.046181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.046181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.046181 (E_RNA) where: Base-Base interactions energy: -581.058 where: short stacking energy: -258.470 Base-Backbone interact. energy: -2.290 local terms energy: -271.698851 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -853.674644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.674644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.674644 (E_RNA) where: Base-Base interactions energy: -583.433 where: short stacking energy: -253.105 Base-Backbone interact. energy: -1.627 local terms energy: -268.613945 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -814.334074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.334074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.334074 (E_RNA) where: Base-Base interactions energy: -567.190 where: short stacking energy: -249.345 Base-Backbone interact. energy: 3.297 local terms energy: -250.441604 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -58.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -655.868147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.868147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.868147 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -186.800 Base-Backbone interact. energy: -1.503 local terms energy: -223.153254 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -616.777707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.777707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.777707 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.968 local terms energy: -198.245069 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -505.383877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.383877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.383877 (E_RNA) where: Base-Base interactions energy: -320.464 where: short stacking energy: -147.107 Base-Backbone interact. energy: 0.155 local terms energy: -185.074677 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.208 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -392.716696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716696 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -119.090 Base-Backbone interact. energy: -0.794 local terms energy: -178.865027 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -989.337341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.337341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.337341 (E_RNA) where: Base-Base interactions energy: -678.603 where: short stacking energy: -281.358 Base-Backbone interact. energy: -0.249 local terms energy: -310.485974 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -68.883 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -82.998 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -968.741892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.741892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.741892 (E_RNA) where: Base-Base interactions energy: -673.624 where: short stacking energy: -284.180 Base-Backbone interact. energy: -1.844 local terms energy: -293.273871 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -900.591814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.591814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.591814 (E_RNA) where: Base-Base interactions energy: -607.202 where: short stacking energy: -267.766 Base-Backbone interact. energy: -1.893 local terms energy: -291.496755 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -858.960001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.960001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.960001 (E_RNA) where: Base-Base interactions energy: -586.888 where: short stacking energy: -261.168 Base-Backbone interact. energy: -1.147 local terms energy: -270.924923 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -784.902787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.902787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.902787 (E_RNA) where: Base-Base interactions energy: -542.884 where: short stacking energy: -232.245 Base-Backbone interact. energy: 1.939 local terms energy: -243.957509 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -56.336 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -813.052531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.052531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.052531 (E_RNA) where: Base-Base interactions energy: -547.001 where: short stacking energy: -242.983 Base-Backbone interact. energy: -1.949 local terms energy: -264.102205 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -73.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -662.352386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.352386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.352386 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -199.702 Base-Backbone interact. energy: -1.243 local terms energy: -223.546261 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -38.671 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -617.281557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.281557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.281557 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -176.283 Base-Backbone interact. energy: -1.959 local terms energy: -204.935065 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -468.632345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.632345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632345 (E_RNA) where: Base-Base interactions energy: -263.942 where: short stacking energy: -125.596 Base-Backbone interact. energy: -1.321 local terms energy: -203.369715 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -26.236 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: 116 Temperature: 1.350000 Total energy: -443.438103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.438103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.438103 (E_RNA) where: Base-Base interactions energy: -272.875 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.072 local terms energy: -170.491169 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -989.809885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.809885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.809885 (E_RNA) where: Base-Base interactions energy: -687.682 where: short stacking energy: -305.305 Base-Backbone interact. energy: -0.918 local terms energy: -301.209557 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -91.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -952.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.686558 (E_RNA) where: Base-Base interactions energy: -672.229 where: short stacking energy: -282.520 Base-Backbone interact. energy: 0.974 local terms energy: -281.431522 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -83.362 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -905.795293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.795293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.795293 (E_RNA) where: Base-Base interactions energy: -624.269 where: short stacking energy: -259.017 Base-Backbone interact. energy: -1.523 local terms energy: -280.002698 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -844.425667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.425667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.425667 (E_RNA) where: Base-Base interactions energy: -577.740 where: short stacking energy: -265.454 Base-Backbone interact. energy: -2.264 local terms energy: -264.421040 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -70.127 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -790.134066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.134066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.134066 (E_RNA) where: Base-Base interactions energy: -527.672 where: short stacking energy: -243.664 Base-Backbone interact. energy: -2.368 local terms energy: -260.094056 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -73.536 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: 117 Temperature: 1.150000 Total energy: -793.871421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.871421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.871421 (E_RNA) where: Base-Base interactions energy: -545.422 where: short stacking energy: -241.103 Base-Backbone interact. energy: -0.781 local terms energy: -247.668450 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -65.370 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -688.038098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.038098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.038098 (E_RNA) where: Base-Base interactions energy: -462.173 where: short stacking energy: -221.133 Base-Backbone interact. energy: -0.494 local terms energy: -225.370806 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -51.431 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: 117 Temperature: 1.250000 Total energy: -624.204808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.204808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.204808 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -194.717 Base-Backbone interact. energy: 1.533 local terms energy: -217.114084 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -42.267 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -391.630762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.630762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.630762 (E_RNA) where: Base-Base interactions energy: -215.721 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.794 local terms energy: -175.115637 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -406.072363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.072363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072363 (E_RNA) where: Base-Base interactions energy: -224.068 where: short stacking energy: -116.004 Base-Backbone interact. energy: 0.682 local terms energy: -182.685799 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -15.146 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -980.160915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.160915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.160915 (E_RNA) where: Base-Base interactions energy: -677.900 where: short stacking energy: -291.816 Base-Backbone interact. energy: 0.165 local terms energy: -302.426110 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -85.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -954.912522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.912522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.912522 (E_RNA) where: Base-Base interactions energy: -656.732 where: short stacking energy: -268.283 Base-Backbone interact. energy: -1.638 local terms energy: -296.542494 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -913.872663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.872663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.872663 (E_RNA) where: Base-Base interactions energy: -638.714 where: short stacking energy: -265.028 Base-Backbone interact. energy: -1.409 local terms energy: -273.749811 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -853.603046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.603046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.603046 (E_RNA) where: Base-Base interactions energy: -594.354 where: short stacking energy: -264.259 Base-Backbone interact. energy: -0.838 local terms energy: -258.411689 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -781.902970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.902970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.902970 (E_RNA) where: Base-Base interactions energy: -515.516 where: short stacking energy: -218.773 Base-Backbone interact. energy: 0.471 local terms energy: -266.858442 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -787.595143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.595143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.595143 (E_RNA) where: Base-Base interactions energy: -540.557 where: short stacking energy: -240.970 Base-Backbone interact. energy: -1.700 local terms energy: -245.337833 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -75.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -682.207381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.207381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.207381 (E_RNA) where: Base-Base interactions energy: -459.634 where: short stacking energy: -212.947 Base-Backbone interact. energy: -0.850 local terms energy: -221.723936 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -55.425 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -631.716420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.716420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.716420 (E_RNA) where: Base-Base interactions energy: -407.915 where: short stacking energy: -172.726 Base-Backbone interact. energy: -1.457 local terms energy: -222.345084 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -36.179 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -411.868119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.868119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.868119 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.736 local terms energy: -175.533844 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -376.105857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.105857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.105857 (E_RNA) where: Base-Base interactions energy: -224.878 where: short stacking energy: -110.245 Base-Backbone interact. energy: 0.743 local terms energy: -151.970969 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -999.182278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.182278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.182278 (E_RNA) where: Base-Base interactions energy: -692.610 where: short stacking energy: -293.215 Base-Backbone interact. energy: -1.735 local terms energy: -304.836939 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -958.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.231699 (E_RNA) where: Base-Base interactions energy: -673.593 where: short stacking energy: -276.935 Base-Backbone interact. energy: -2.638 local terms energy: -282.000222 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -80.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -933.124379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.124379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.124379 (E_RNA) where: Base-Base interactions energy: -658.315 where: short stacking energy: -276.347 Base-Backbone interact. energy: -1.304 local terms energy: -273.504922 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -70.483 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -822.932465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.932465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.932465 (E_RNA) where: Base-Base interactions energy: -551.533 where: short stacking energy: -250.452 Base-Backbone interact. energy: -1.599 local terms energy: -269.800461 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -64.009 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -776.585950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.585950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.585950 (E_RNA) where: Base-Base interactions energy: -522.731 where: short stacking energy: -238.839 Base-Backbone interact. energy: -1.087 local terms energy: -252.767564 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -791.212348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.212348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.212348 (E_RNA) where: Base-Base interactions energy: -536.696 where: short stacking energy: -245.938 Base-Backbone interact. energy: 0.372 local terms energy: -254.887987 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -653.948109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.948109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.948109 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -202.633 Base-Backbone interact. energy: -1.851 local terms energy: -233.484146 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -45.554 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: 119 Temperature: 1.250000 Total energy: -657.857414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.857414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.857414 (E_RNA) where: Base-Base interactions energy: -452.590 where: short stacking energy: -191.622 Base-Backbone interact. energy: -1.422 local terms energy: -203.845398 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -426.000957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.000957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.000957 (E_RNA) where: Base-Base interactions energy: -249.908 where: short stacking energy: -134.514 Base-Backbone interact. energy: 2.613 local terms energy: -178.705866 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -342.833041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.833041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.833041 (E_RNA) where: Base-Base interactions energy: -173.644 where: short stacking energy: -92.111 Base-Backbone interact. energy: 1.243 local terms energy: -170.431956 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -5.796 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1012.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.634614 (E_RNA) where: Base-Base interactions energy: -696.766 where: short stacking energy: -305.571 Base-Backbone interact. energy: -0.414 local terms energy: -315.454282 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -91.595 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -961.489794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.489794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.489794 (E_RNA) where: Base-Base interactions energy: -670.385 where: short stacking energy: -279.415 Base-Backbone interact. energy: -3.113 local terms energy: -287.991524 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -932.403972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.403972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.403972 (E_RNA) where: Base-Base interactions energy: -661.600 where: short stacking energy: -272.143 Base-Backbone interact. energy: 2.217 local terms energy: -273.021076 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -73.074 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -840.311123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.311123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.311123 (E_RNA) where: Base-Base interactions energy: -564.333 where: short stacking energy: -249.305 Base-Backbone interact. energy: -1.174 local terms energy: -274.804099 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -835.292556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.292556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.292556 (E_RNA) where: Base-Base interactions energy: -564.306 where: short stacking energy: -254.373 Base-Backbone interact. energy: 0.156 local terms energy: -271.143144 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -770.756223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.756223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.756223 (E_RNA) where: Base-Base interactions energy: -528.973 where: short stacking energy: -238.635 Base-Backbone interact. energy: 2.718 local terms energy: -244.500683 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -67.011 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -694.691153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.691153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.691153 (E_RNA) where: Base-Base interactions energy: -471.190 where: short stacking energy: -223.790 Base-Backbone interact. energy: -0.537 local terms energy: -222.963592 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -55.307 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -625.690419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.690419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.690419 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -186.769 Base-Backbone interact. energy: -0.661 local terms energy: -208.286187 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -408.755285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.755285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.755285 (E_RNA) where: Base-Base interactions energy: -237.362 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.485 local terms energy: -170.908346 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -10.560 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -407.732685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.732685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.732685 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.574 local terms energy: -172.699456 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1010.990035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.990035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.990035 (E_RNA) where: Base-Base interactions energy: -697.161 where: short stacking energy: -310.527 Base-Backbone interact. energy: -1.494 local terms energy: -312.335240 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -91.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -944.812438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.812438 (E_RNA) where: Base-Base interactions energy: -663.239 where: short stacking energy: -274.824 Base-Backbone interact. energy: -1.997 local terms energy: -279.576204 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -80.625 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -937.802162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.802162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.802162 (E_RNA) where: Base-Base interactions energy: -650.254 where: short stacking energy: -260.302 Base-Backbone interact. energy: 0.193 local terms energy: -287.741302 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -824.362848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.362848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.362848 (E_RNA) where: Base-Base interactions energy: -558.494 where: short stacking energy: -259.034 Base-Backbone interact. energy: -1.180 local terms energy: -264.688743 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -66.944 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -824.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.067441 (E_RNA) where: Base-Base interactions energy: -580.276 where: short stacking energy: -255.800 Base-Backbone interact. energy: 0.763 local terms energy: -244.555115 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -754.101220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.101220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.101220 (E_RNA) where: Base-Base interactions energy: -504.315 where: short stacking energy: -221.251 Base-Backbone interact. energy: 1.340 local terms energy: -251.125497 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -62.083 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -667.478783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.478783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.478783 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -200.537 Base-Backbone interact. energy: -1.399 local terms energy: -231.706920 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -29.268 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -633.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.578912 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -182.420 Base-Backbone interact. energy: -0.904 local terms energy: -220.340450 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -381.154458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.154458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154458 (E_RNA) where: Base-Base interactions energy: -190.795 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.016 local terms energy: -190.342947 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -474.679025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.679025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.679025 (E_RNA) where: Base-Base interactions energy: -291.535 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.614 local terms energy: -182.529554 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -26.578 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -970.590262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.590262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.590262 (E_RNA) where: Base-Base interactions energy: -683.236 where: short stacking energy: -283.858 Base-Backbone interact. energy: -1.052 local terms energy: -286.302149 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -976.984540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.984540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.984540 (E_RNA) where: Base-Base interactions energy: -677.741 where: short stacking energy: -306.390 Base-Backbone interact. energy: -0.813 local terms energy: -298.430552 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -91.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -920.881419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.881419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.881419 (E_RNA) where: Base-Base interactions energy: -638.470 where: short stacking energy: -275.637 Base-Backbone interact. energy: -0.387 local terms energy: -282.025075 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -74.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -838.422861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.422861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.422861 (E_RNA) where: Base-Base interactions energy: -574.418 where: short stacking energy: -252.878 Base-Backbone interact. energy: -2.674 local terms energy: -261.331098 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -65.679 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -818.003777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.003777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.003777 (E_RNA) where: Base-Base interactions energy: -563.472 where: short stacking energy: -227.954 Base-Backbone interact. energy: -0.568 local terms energy: -253.963520 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -749.458329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.458329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.458329 (E_RNA) where: Base-Base interactions energy: -509.032 where: short stacking energy: -226.837 Base-Backbone interact. energy: -1.380 local terms energy: -239.046476 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -659.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.551759 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -198.151 Base-Backbone interact. energy: -0.484 local terms energy: -220.148757 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -574.033336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033336 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -181.501 Base-Backbone interact. energy: 0.187 local terms energy: -204.085428 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -504.019956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.019956 (E_RNA) where: Base-Base interactions energy: -299.047 where: short stacking energy: -131.103 Base-Backbone interact. energy: 1.121 local terms energy: -206.094052 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -352.681084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.681084 (E_RNA) where: Base-Base interactions energy: -201.133 where: short stacking energy: -113.535 Base-Backbone interact. energy: -2.659 local terms energy: -148.889525 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -989.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.565087 (E_RNA) where: Base-Base interactions energy: -708.550 where: short stacking energy: -287.163 Base-Backbone interact. energy: -1.389 local terms energy: -279.625328 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -978.665347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.665347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.665347 (E_RNA) where: Base-Base interactions energy: -681.484 where: short stacking energy: -298.648 Base-Backbone interact. energy: -0.239 local terms energy: -296.941968 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -89.442 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -935.131768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.131768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.131768 (E_RNA) where: Base-Base interactions energy: -649.353 where: short stacking energy: -276.635 Base-Backbone interact. energy: -0.761 local terms energy: -285.018399 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -70.647 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -863.207088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.207088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.207088 (E_RNA) where: Base-Base interactions energy: -591.753 where: short stacking energy: -270.170 Base-Backbone interact. energy: 0.044 local terms energy: -271.497464 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -793.485294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.485294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.485294 (E_RNA) where: Base-Base interactions energy: -543.172 where: short stacking energy: -227.433 Base-Backbone interact. energy: 1.082 local terms energy: -251.395411 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -701.204920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.204920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.204920 (E_RNA) where: Base-Base interactions energy: -461.923 where: short stacking energy: -215.251 Base-Backbone interact. energy: -0.373 local terms energy: -238.909017 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -723.156551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.156551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.156551 (E_RNA) where: Base-Base interactions energy: -473.190 where: short stacking energy: -210.669 Base-Backbone interact. energy: -1.156 local terms energy: -248.810745 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -56.102 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -624.007456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.007456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.007456 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -186.128 Base-Backbone interact. energy: -0.305 local terms energy: -207.826512 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -545.633893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633893 (E_RNA) where: Base-Base interactions energy: -343.365 where: short stacking energy: -166.119 Base-Backbone interact. energy: 0.820 local terms energy: -203.088913 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -364.783802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.783802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.783802 (E_RNA) where: Base-Base interactions energy: -201.122 where: short stacking energy: -110.314 Base-Backbone interact. energy: -1.451 local terms energy: -162.210461 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -13.480 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -975.845736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.845736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.845736 (E_RNA) where: Base-Base interactions energy: -668.616 where: short stacking energy: -292.718 Base-Backbone interact. energy: -1.571 local terms energy: -305.657940 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -85.035 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -965.848026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.848026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.848026 (E_RNA) where: Base-Base interactions energy: -664.654 where: short stacking energy: -291.381 Base-Backbone interact. energy: -1.067 local terms energy: -300.126548 where: bonds (distance) C4'-P energy: -62.359 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -83.176 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: 124 Temperature: 1.000000 Total energy: -952.741675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.741675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.741675 (E_RNA) where: Base-Base interactions energy: -675.709 where: short stacking energy: -280.979 Base-Backbone interact. energy: 1.051 local terms energy: -278.083875 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -52.505 tors. eta vs tors. theta energy: -79.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -839.583081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.583081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.583081 (E_RNA) where: Base-Base interactions energy: -576.135 where: short stacking energy: -254.988 Base-Backbone interact. energy: -1.723 local terms energy: -261.724826 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -74.446 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -825.641086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.641086 (E_RNA) where: Base-Base interactions energy: -560.936 where: short stacking energy: -246.255 Base-Backbone interact. energy: -2.963 local terms energy: -261.742801 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -64.692 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -695.329710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.329710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.329710 (E_RNA) where: Base-Base interactions energy: -460.733 where: short stacking energy: -204.672 Base-Backbone interact. energy: -0.775 local terms energy: -233.821391 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -679.512662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.512662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.512662 (E_RNA) where: Base-Base interactions energy: -459.409 where: short stacking energy: -200.506 Base-Backbone interact. energy: 4.272 local terms energy: -224.375495 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -559.496031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.496031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496031 (E_RNA) where: Base-Base interactions energy: -349.400 where: short stacking energy: -181.063 Base-Backbone interact. energy: -2.113 local terms energy: -207.982939 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -527.895401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895401 (E_RNA) where: Base-Base interactions energy: -347.916 where: short stacking energy: -155.787 Base-Backbone interact. energy: -1.145 local terms energy: -178.834473 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -373.985887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.985887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985887 (E_RNA) where: Base-Base interactions energy: -201.756 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.860 local terms energy: -171.370831 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -993.721374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.721374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.721374 (E_RNA) where: Base-Base interactions energy: -695.929 where: short stacking energy: -296.337 Base-Backbone interact. energy: -1.060 local terms energy: -296.733114 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -89.615 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -951.609788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.609788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.609788 (E_RNA) where: Base-Base interactions energy: -657.485 where: short stacking energy: -264.133 Base-Backbone interact. energy: -2.930 local terms energy: -291.195429 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -78.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -943.976646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.976646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.976646 (E_RNA) where: Base-Base interactions energy: -659.103 where: short stacking energy: -276.257 Base-Backbone interact. energy: -0.855 local terms energy: -284.018129 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -71.479 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -827.496003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.496003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.496003 (E_RNA) where: Base-Base interactions energy: -567.965 where: short stacking energy: -263.905 Base-Backbone interact. energy: -1.595 local terms energy: -257.935762 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -784.066548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.066548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.066548 (E_RNA) where: Base-Base interactions energy: -541.970 where: short stacking energy: -247.192 Base-Backbone interact. energy: -2.331 local terms energy: -239.765712 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -692.477283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.477283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.477283 (E_RNA) where: Base-Base interactions energy: -458.834 where: short stacking energy: -217.244 Base-Backbone interact. energy: 0.068 local terms energy: -233.711020 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -682.935959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.935959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.935959 (E_RNA) where: Base-Base interactions energy: -458.554 where: short stacking energy: -203.408 Base-Backbone interact. energy: -1.533 local terms energy: -222.848836 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -643.396346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.396346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.396346 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -189.632 Base-Backbone interact. energy: -1.199 local terms energy: -204.142454 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -514.603077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.603077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.603077 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -173.472 Base-Backbone interact. energy: -1.598 local terms energy: -162.644272 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -35.155 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -384.809781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.809781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.809781 (E_RNA) where: Base-Base interactions energy: -202.637 where: short stacking energy: -118.711 Base-Backbone interact. energy: -2.756 local terms energy: -179.416737 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -15.805 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -996.130464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.130464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.130464 (E_RNA) where: Base-Base interactions energy: -687.991 where: short stacking energy: -310.708 Base-Backbone interact. energy: -2.733 local terms energy: -305.406820 where: bonds (distance) C4'-P energy: -64.984 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -89.305 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -943.711766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.711766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.711766 (E_RNA) where: Base-Base interactions energy: -653.881 where: short stacking energy: -267.300 Base-Backbone interact. energy: 2.022 local terms energy: -291.853124 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -936.632522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.632522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.632522 (E_RNA) where: Base-Base interactions energy: -662.627 where: short stacking energy: -267.956 Base-Backbone interact. energy: 1.033 local terms energy: -275.039126 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -836.265666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.265666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.265666 (E_RNA) where: Base-Base interactions energy: -560.585 where: short stacking energy: -253.029 Base-Backbone interact. energy: -1.188 local terms energy: -274.492791 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -806.199578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.199578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.199578 (E_RNA) where: Base-Base interactions energy: -551.076 where: short stacking energy: -234.090 Base-Backbone interact. energy: -3.105 local terms energy: -252.018423 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -693.215251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.215251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.215251 (E_RNA) where: Base-Base interactions energy: -462.474 where: short stacking energy: -224.568 Base-Backbone interact. energy: -1.257 local terms energy: -229.483367 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -712.501881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.501881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.501881 (E_RNA) where: Base-Base interactions energy: -469.298 where: short stacking energy: -202.278 Base-Backbone interact. energy: -0.851 local terms energy: -242.353387 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -663.675697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.675697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.675697 (E_RNA) where: Base-Base interactions energy: -445.375 where: short stacking energy: -193.836 Base-Backbone interact. energy: -2.127 local terms energy: -216.173303 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -510.655149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.655149 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -138.199 Base-Backbone interact. energy: -1.055 local terms energy: -212.527965 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -363.137473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.137473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.137473 (E_RNA) where: Base-Base interactions energy: -189.335 where: short stacking energy: -114.622 Base-Backbone interact. energy: 0.243 local terms energy: -174.045551 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -7.475 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1001.982400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.982400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.982400 (E_RNA) where: Base-Base interactions energy: -692.708 where: short stacking energy: -312.660 Base-Backbone interact. energy: 0.631 local terms energy: -309.904638 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -91.638 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: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -961.660588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.660588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.660588 (E_RNA) where: Base-Base interactions energy: -669.240 where: short stacking energy: -278.179 Base-Backbone interact. energy: 0.830 local terms energy: -293.250418 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -78.818 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -928.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.243534 (E_RNA) where: Base-Base interactions energy: -656.744 where: short stacking energy: -275.489 Base-Backbone interact. energy: 0.995 local terms energy: -272.495249 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -73.644 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -840.128808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.128808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.128808 (E_RNA) where: Base-Base interactions energy: -577.305 where: short stacking energy: -257.996 Base-Backbone interact. energy: 0.754 local terms energy: -263.577807 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -782.795358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.795358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.795358 (E_RNA) where: Base-Base interactions energy: -530.417 where: short stacking energy: -238.558 Base-Backbone interact. energy: -2.026 local terms energy: -250.351864 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -52.734 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -710.234148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.234148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.234148 (E_RNA) where: Base-Base interactions energy: -455.289 where: short stacking energy: -206.632 Base-Backbone interact. energy: -1.323 local terms energy: -253.622788 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -641.731953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.731953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.731953 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -177.211 Base-Backbone interact. energy: -2.116 local terms energy: -233.925286 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -32.022 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -626.764154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.764154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.764154 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -168.452 Base-Backbone interact. energy: -1.760 local terms energy: -212.463875 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -517.387195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.387195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.387195 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -171.070 Base-Backbone interact. energy: 2.719 local terms energy: -184.976459 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -368.918667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.918667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.918667 (E_RNA) where: Base-Base interactions energy: -211.753 where: short stacking energy: -115.009 Base-Backbone interact. energy: 2.190 local terms energy: -159.354979 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -979.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.175633 (E_RNA) where: Base-Base interactions energy: -684.482 where: short stacking energy: -284.063 Base-Backbone interact. energy: 1.785 local terms energy: -296.478998 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -81.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -981.055831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.055831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.055831 (E_RNA) where: Base-Base interactions energy: -667.098 where: short stacking energy: -304.463 Base-Backbone interact. energy: -1.977 local terms energy: -311.981150 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -89.214 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -906.217658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.217658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.217658 (E_RNA) where: Base-Base interactions energy: -628.738 where: short stacking energy: -268.249 Base-Backbone interact. energy: -0.231 local terms energy: -277.248810 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -851.090282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.090282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.090282 (E_RNA) where: Base-Base interactions energy: -576.296 where: short stacking energy: -254.148 Base-Backbone interact. energy: -0.082 local terms energy: -274.712841 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -760.173426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.173426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.173426 (E_RNA) where: Base-Base interactions energy: -511.436 where: short stacking energy: -227.017 Base-Backbone interact. energy: 1.944 local terms energy: -250.681261 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -61.181 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -681.660698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.660698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.660698 (E_RNA) where: Base-Base interactions energy: -455.206 where: short stacking energy: -231.781 Base-Backbone interact. energy: -1.067 local terms energy: -225.387522 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -648.400209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.400209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.400209 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -216.695 Base-Backbone interact. energy: 0.548 local terms energy: -230.639307 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -588.489891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489891 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -173.684 Base-Backbone interact. energy: -2.486 local terms energy: -187.667047 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -587.402274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402274 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -176.989 Base-Backbone interact. energy: 0.009 local terms energy: -202.023540 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -364.528671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.528671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.528671 (E_RNA) where: Base-Base interactions energy: -218.123 where: short stacking energy: -103.192 Base-Backbone interact. energy: 1.891 local terms energy: -148.296231 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -975.996736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.996736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.996736 (E_RNA) where: Base-Base interactions energy: -663.684 where: short stacking energy: -269.956 Base-Backbone interact. energy: -1.791 local terms energy: -310.521898 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -76.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -972.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.284175 (E_RNA) where: Base-Base interactions energy: -665.551 where: short stacking energy: -307.719 Base-Backbone interact. energy: -0.319 local terms energy: -306.414050 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -89.571 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -918.791148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.791148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.791148 (E_RNA) where: Base-Base interactions energy: -627.859 where: short stacking energy: -264.734 Base-Backbone interact. energy: -0.977 local terms energy: -289.954955 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -82.972 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -847.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.108497 (E_RNA) where: Base-Base interactions energy: -574.568 where: short stacking energy: -261.149 Base-Backbone interact. energy: 0.369 local terms energy: -272.909580 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -751.474656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.474656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.474656 (E_RNA) where: Base-Base interactions energy: -500.596 where: short stacking energy: -218.400 Base-Backbone interact. energy: -1.644 local terms energy: -249.234971 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -658.858555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.858555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.858555 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -198.486 Base-Backbone interact. energy: 3.515 local terms energy: -228.931612 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -35.214 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -676.529971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.529971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.529971 (E_RNA) where: Base-Base interactions energy: -474.695 where: short stacking energy: -211.046 Base-Backbone interact. energy: -0.944 local terms energy: -200.890332 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -17.528 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -533.485884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.485884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.485884 (E_RNA) where: Base-Base interactions energy: -336.921 where: short stacking energy: -181.183 Base-Backbone interact. energy: 2.740 local terms energy: -199.304598 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -491.080967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.080967 (E_RNA) where: Base-Base interactions energy: -304.142 where: short stacking energy: -149.740 Base-Backbone interact. energy: 0.516 local terms energy: -187.455230 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -393.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.799836 (E_RNA) where: Base-Base interactions energy: -220.474 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.917 local terms energy: -172.408311 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -991.087009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.087009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.087009 (E_RNA) where: Base-Base interactions energy: -682.476 where: short stacking energy: -315.279 Base-Backbone interact. energy: -0.604 local terms energy: -308.007058 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -94.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -958.693576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.693576 (E_RNA) where: Base-Base interactions energy: -677.052 where: short stacking energy: -287.795 Base-Backbone interact. energy: 0.304 local terms energy: -281.945093 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -76.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -900.678556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.678556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.678556 (E_RNA) where: Base-Base interactions energy: -631.150 where: short stacking energy: -275.160 Base-Backbone interact. energy: -1.132 local terms energy: -268.396855 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -846.127653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.127653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.127653 (E_RNA) where: Base-Base interactions energy: -560.076 where: short stacking energy: -245.364 Base-Backbone interact. energy: -0.205 local terms energy: -285.846249 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -76.532 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -761.516133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.516133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.516133 (E_RNA) where: Base-Base interactions energy: -517.679 where: short stacking energy: -223.328 Base-Backbone interact. energy: -0.257 local terms energy: -243.579763 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -54.339 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -697.164009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.164009 (E_RNA) where: Base-Base interactions energy: -454.863 where: short stacking energy: -201.269 Base-Backbone interact. energy: -1.769 local terms energy: -240.532035 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -730.474262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.474262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.474262 (E_RNA) where: Base-Base interactions energy: -496.465 where: short stacking energy: -221.738 Base-Backbone interact. energy: -0.301 local terms energy: -233.708555 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -61.599 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -580.811037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.811037 (E_RNA) where: Base-Base interactions energy: -367.008 where: short stacking energy: -168.713 Base-Backbone interact. energy: -1.319 local terms energy: -212.484018 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -409.662775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.662775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.662775 (E_RNA) where: Base-Base interactions energy: -222.340 where: short stacking energy: -119.169 Base-Backbone interact. energy: -1.097 local terms energy: -186.225730 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -480.584232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.584232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584232 (E_RNA) where: Base-Base interactions energy: -294.190 where: short stacking energy: -144.094 Base-Backbone interact. energy: 3.399 local terms energy: -189.793234 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -25.413 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -983.675102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.675102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.675102 (E_RNA) where: Base-Base interactions energy: -670.264 where: short stacking energy: -289.865 Base-Backbone interact. energy: -0.176 local terms energy: -313.234419 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -85.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -969.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.118964 (E_RNA) where: Base-Base interactions energy: -695.557 where: short stacking energy: -281.376 Base-Backbone interact. energy: 0.733 local terms energy: -274.294692 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -914.191884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.191884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.191884 (E_RNA) where: Base-Base interactions energy: -629.300 where: short stacking energy: -264.971 Base-Backbone interact. energy: -2.094 local terms energy: -282.797542 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -75.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -833.259691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.259691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.259691 (E_RNA) where: Base-Base interactions energy: -559.392 where: short stacking energy: -238.191 Base-Backbone interact. energy: -3.155 local terms energy: -270.713054 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -75.830 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -765.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.482184 (E_RNA) where: Base-Base interactions energy: -539.462 where: short stacking energy: -222.947 Base-Backbone interact. energy: -1.672 local terms energy: -224.347773 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -34.202 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -760.941783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.941783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.941783 (E_RNA) where: Base-Base interactions energy: -524.218 where: short stacking energy: -223.091 Base-Backbone interact. energy: -1.717 local terms energy: -235.007262 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -648.018907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.018907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.018907 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -194.577 Base-Backbone interact. energy: -0.613 local terms energy: -212.329797 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -40.165 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -636.083536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.083536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.083536 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -185.177 Base-Backbone interact. energy: 0.706 local terms energy: -218.600735 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -33.600 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -414.356604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.356604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.356604 (E_RNA) where: Base-Base interactions energy: -254.291 where: short stacking energy: -136.499 Base-Backbone interact. energy: -1.266 local terms energy: -158.799251 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -462.699681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.699681 (E_RNA) where: Base-Base interactions energy: -281.783 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.295 local terms energy: -180.622102 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -977.131797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.131797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.131797 (E_RNA) where: Base-Base interactions energy: -686.178 where: short stacking energy: -281.020 Base-Backbone interact. energy: -0.646 local terms energy: -290.308345 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -84.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -942.932979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.932979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.932979 (E_RNA) where: Base-Base interactions energy: -668.952 where: short stacking energy: -276.822 Base-Backbone interact. energy: 1.821 local terms energy: -275.801288 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -918.666131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.666131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.666131 (E_RNA) where: Base-Base interactions energy: -653.955 where: short stacking energy: -262.269 Base-Backbone interact. energy: -0.686 local terms energy: -264.025751 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -71.373 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -844.741301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.741301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.741301 (E_RNA) where: Base-Base interactions energy: -568.061 where: short stacking energy: -246.516 Base-Backbone interact. energy: -0.743 local terms energy: -275.937459 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -802.392083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.392083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.392083 (E_RNA) where: Base-Base interactions energy: -546.829 where: short stacking energy: -235.282 Base-Backbone interact. energy: 1.874 local terms energy: -257.437137 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -795.420554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.420554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.420554 (E_RNA) where: Base-Base interactions energy: -548.417 where: short stacking energy: -246.338 Base-Backbone interact. energy: -1.903 local terms energy: -245.100620 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -655.195034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.195034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.195034 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -203.315 Base-Backbone interact. energy: -0.433 local terms energy: -228.516196 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -580.472419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472419 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -180.821 Base-Backbone interact. energy: -1.460 local terms energy: -185.491089 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -526.812983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.812983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.812983 (E_RNA) where: Base-Base interactions energy: -336.522 where: short stacking energy: -154.896 Base-Backbone interact. energy: 0.610 local terms energy: -190.900939 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -428.892662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.892662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.892662 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -136.276 Base-Backbone interact. energy: 1.761 local terms energy: -177.979013 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -983.152883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.152883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.152883 (E_RNA) where: Base-Base interactions energy: -679.491 where: short stacking energy: -279.924 Base-Backbone interact. energy: 0.011 local terms energy: -303.672265 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -81.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -951.174939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.174939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.174939 (E_RNA) where: Base-Base interactions energy: -667.727 where: short stacking energy: -277.424 Base-Backbone interact. energy: -0.167 local terms energy: -283.280980 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -72.394 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -913.170982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.170982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.170982 (E_RNA) where: Base-Base interactions energy: -657.245 where: short stacking energy: -270.461 Base-Backbone interact. energy: -1.193 local terms energy: -254.733011 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -852.228536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.228536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.228536 (E_RNA) where: Base-Base interactions energy: -590.190 where: short stacking energy: -258.190 Base-Backbone interact. energy: -2.113 local terms energy: -259.925232 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -819.981256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.981256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.981256 (E_RNA) where: Base-Base interactions energy: -564.493 where: short stacking energy: -252.563 Base-Backbone interact. energy: -2.564 local terms energy: -252.924100 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -819.433220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.433220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.433220 (E_RNA) where: Base-Base interactions energy: -559.982 where: short stacking energy: -244.524 Base-Backbone interact. energy: -1.446 local terms energy: -258.004643 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -654.109859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.109859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.109859 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -190.125 Base-Backbone interact. energy: -1.033 local terms energy: -227.864820 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -30.276 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -548.091515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091515 (E_RNA) where: Base-Base interactions energy: -349.297 where: short stacking energy: -197.415 Base-Backbone interact. energy: -0.271 local terms energy: -198.523933 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -512.796775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796775 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -148.881 Base-Backbone interact. energy: 1.379 local terms energy: -206.102036 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -368.560778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.560778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.560778 (E_RNA) where: Base-Base interactions energy: -187.691 where: short stacking energy: -110.523 Base-Backbone interact. energy: 0.688 local terms energy: -181.557382 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -977.806779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.806779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.806779 (E_RNA) where: Base-Base interactions energy: -676.013 where: short stacking energy: -298.158 Base-Backbone interact. energy: -0.967 local terms energy: -300.827307 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -950.260371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.260371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.260371 (E_RNA) where: Base-Base interactions energy: -662.144 where: short stacking energy: -282.867 Base-Backbone interact. energy: 0.389 local terms energy: -288.505558 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -876.766897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.766897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.766897 (E_RNA) where: Base-Base interactions energy: -593.580 where: short stacking energy: -255.642 Base-Backbone interact. energy: -1.180 local terms energy: -282.007264 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -73.393 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -910.523648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.523648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.523648 (E_RNA) where: Base-Base interactions energy: -646.197 where: short stacking energy: -259.659 Base-Backbone interact. energy: 0.086 local terms energy: -264.411984 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -811.502528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.502528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.502528 (E_RNA) where: Base-Base interactions energy: -553.257 where: short stacking energy: -227.137 Base-Backbone interact. energy: -1.621 local terms energy: -256.624818 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -785.827546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.827546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.827546 (E_RNA) where: Base-Base interactions energy: -537.263 where: short stacking energy: -221.560 Base-Backbone interact. energy: -0.657 local terms energy: -247.907022 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -642.747722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.747722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.747722 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -199.417 Base-Backbone interact. energy: -1.495 local terms energy: -213.770989 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -544.211378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211378 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -162.592 Base-Backbone interact. energy: 2.173 local terms energy: -216.647828 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -459.120708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.120708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.120708 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -132.255 Base-Backbone interact. energy: 0.033 local terms energy: -195.296845 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -29.004 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -451.609625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.609625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.609625 (E_RNA) where: Base-Base interactions energy: -290.250 where: short stacking energy: -137.305 Base-Backbone interact. energy: 2.091 local terms energy: -163.450218 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -7.664 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -998.804285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.804285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.804285 (E_RNA) where: Base-Base interactions energy: -686.852 where: short stacking energy: -298.135 Base-Backbone interact. energy: -1.024 local terms energy: -310.929132 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -84.006 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: 135 Temperature: 0.950000 Total energy: -895.806974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.806974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.806974 (E_RNA) where: Base-Base interactions energy: -604.746 where: short stacking energy: -268.434 Base-Backbone interact. energy: -1.634 local terms energy: -289.427333 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -936.699635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.699635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.699635 (E_RNA) where: Base-Base interactions energy: -665.357 where: short stacking energy: -262.656 Base-Backbone interact. energy: -0.633 local terms energy: -270.709550 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -907.949470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.949470 (E_RNA) where: Base-Base interactions energy: -633.537 where: short stacking energy: -272.862 Base-Backbone interact. energy: 0.637 local terms energy: -275.049653 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -74.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -799.687200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.687200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.687200 (E_RNA) where: Base-Base interactions energy: -547.110 where: short stacking energy: -233.597 Base-Backbone interact. energy: -1.392 local terms energy: -251.185097 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -769.033482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.033482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.033482 (E_RNA) where: Base-Base interactions energy: -520.445 where: short stacking energy: -236.139 Base-Backbone interact. energy: -1.763 local terms energy: -246.825558 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -659.776896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.776896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.776896 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -190.709 Base-Backbone interact. energy: -1.240 local terms energy: -227.293359 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -620.866810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.866810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.866810 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -177.070 Base-Backbone interact. energy: -0.203 local terms energy: -228.406552 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -458.155652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.155652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.155652 (E_RNA) where: Base-Base interactions energy: -282.286 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.146 local terms energy: -175.724226 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -444.268871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.268871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.268871 (E_RNA) where: Base-Base interactions energy: -267.622 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.833 local terms energy: -175.813374 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -12.319 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -990.508328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.508328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.508328 (E_RNA) where: Base-Base interactions energy: -685.087 where: short stacking energy: -308.161 Base-Backbone interact. energy: -0.031 local terms energy: -305.389721 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -89.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -895.626675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.626675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.626675 (E_RNA) where: Base-Base interactions energy: -614.175 where: short stacking energy: -262.540 Base-Backbone interact. energy: -3.247 local terms energy: -278.204377 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -946.816946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.816946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.816946 (E_RNA) where: Base-Base interactions energy: -652.615 where: short stacking energy: -272.133 Base-Backbone interact. energy: 1.031 local terms energy: -295.232726 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -907.833947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.833947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.833947 (E_RNA) where: Base-Base interactions energy: -639.345 where: short stacking energy: -268.262 Base-Backbone interact. energy: 0.548 local terms energy: -269.036391 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -858.680165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.680165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.680165 (E_RNA) where: Base-Base interactions energy: -585.659 where: short stacking energy: -244.239 Base-Backbone interact. energy: -1.556 local terms energy: -271.465595 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -65.562 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -786.485478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.485478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.485478 (E_RNA) where: Base-Base interactions energy: -535.016 where: short stacking energy: -247.580 Base-Backbone interact. energy: -2.625 local terms energy: -248.845176 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -660.809679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.809679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.809679 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -178.561 Base-Backbone interact. energy: 1.239 local terms energy: -231.053757 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -599.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.330470 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.386 local terms energy: -213.466600 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -42.484 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -474.571392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.571392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.571392 (E_RNA) where: Base-Base interactions energy: -279.320 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.468 local terms energy: -194.782953 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -451.988126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.988126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.988126 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.288 local terms energy: -185.381764 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -30.646 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1000.177367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.177367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.177367 (E_RNA) where: Base-Base interactions energy: -698.564 where: short stacking energy: -307.711 Base-Backbone interact. energy: 1.019 local terms energy: -302.632226 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -88.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -953.409412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.409412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.409412 (E_RNA) where: Base-Base interactions energy: -672.895 where: short stacking energy: -277.872 Base-Backbone interact. energy: 1.279 local terms energy: -281.793715 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -77.588 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -897.383554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.383554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.383554 (E_RNA) where: Base-Base interactions energy: -601.286 where: short stacking energy: -274.146 Base-Backbone interact. energy: -1.895 local terms energy: -294.202766 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -81.515 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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -907.836999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.836999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.836999 (E_RNA) where: Base-Base interactions energy: -645.037 where: short stacking energy: -268.607 Base-Backbone interact. energy: -2.220 local terms energy: -260.580165 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -848.697128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.697128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.697128 (E_RNA) where: Base-Base interactions energy: -594.127 where: short stacking energy: -241.581 Base-Backbone interact. energy: -0.831 local terms energy: -253.738652 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -781.007386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.007386 (E_RNA) where: Base-Base interactions energy: -533.028 where: short stacking energy: -222.857 Base-Backbone interact. energy: -1.372 local terms energy: -246.607561 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -648.863285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.863285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.863285 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -190.084 Base-Backbone interact. energy: -1.330 local terms energy: -220.692767 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -43.412 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -609.875498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875498 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -196.725 Base-Backbone interact. energy: 2.153 local terms energy: -199.755646 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -28.335 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -488.977048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.977048 (E_RNA) where: Base-Base interactions energy: -292.495 where: short stacking energy: -150.529 Base-Backbone interact. energy: -2.554 local terms energy: -193.927724 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -24.157 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -466.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408927 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.337 local terms energy: -196.305520 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -975.589813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.589813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.589813 (E_RNA) where: Base-Base interactions energy: -688.488 where: short stacking energy: -285.125 Base-Backbone interact. energy: -2.533 local terms energy: -284.569422 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -973.917630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.917630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.917630 (E_RNA) where: Base-Base interactions energy: -674.660 where: short stacking energy: -292.105 Base-Backbone interact. energy: 0.145 local terms energy: -299.402186 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -86.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -859.955285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.955285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.955285 (E_RNA) where: Base-Base interactions energy: -589.440 where: short stacking energy: -255.600 Base-Backbone interact. energy: -1.737 local terms energy: -268.778355 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -919.511267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.511267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.511267 (E_RNA) where: Base-Base interactions energy: -644.113 where: short stacking energy: -273.714 Base-Backbone interact. energy: -0.786 local terms energy: -274.612329 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -83.541 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -910.689130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.689130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.689130 (E_RNA) where: Base-Base interactions energy: -627.485 where: short stacking energy: -263.865 Base-Backbone interact. energy: -0.925 local terms energy: -282.279491 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -798.820154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.820154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.820154 (E_RNA) where: Base-Base interactions energy: -563.535 where: short stacking energy: -249.366 Base-Backbone interact. energy: -1.361 local terms energy: -233.924749 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -662.181316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.181316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.181316 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -180.384 Base-Backbone interact. energy: -0.867 local terms energy: -244.928266 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -546.846425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846425 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -166.891 Base-Backbone interact. energy: 0.272 local terms energy: -220.256320 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -29.626 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: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -467.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.123129 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -136.895 Base-Backbone interact. energy: 0.558 local terms energy: -198.594185 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -25.794 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -435.134615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.134615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.134615 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.796 local terms energy: -170.564232 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -993.322377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.322377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.322377 (E_RNA) where: Base-Base interactions energy: -689.821 where: short stacking energy: -284.293 Base-Backbone interact. energy: -1.304 local terms energy: -302.197097 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -75.976 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -969.953737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.953737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.953737 (E_RNA) where: Base-Base interactions energy: -674.539 where: short stacking energy: -289.989 Base-Backbone interact. energy: -1.689 local terms energy: -293.726347 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -90.923 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -871.209968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.209968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.209968 (E_RNA) where: Base-Base interactions energy: -603.989 where: short stacking energy: -264.133 Base-Backbone interact. energy: 1.109 local terms energy: -268.329818 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -80.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -917.705927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.705927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.705927 (E_RNA) where: Base-Base interactions energy: -651.964 where: short stacking energy: -279.011 Base-Backbone interact. energy: -1.707 local terms energy: -264.034307 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -77.627 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: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -914.213723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.213723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.213723 (E_RNA) where: Base-Base interactions energy: -631.198 where: short stacking energy: -269.773 Base-Backbone interact. energy: -3.125 local terms energy: -279.890476 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -767.634218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.634218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.634218 (E_RNA) where: Base-Base interactions energy: -515.802 where: short stacking energy: -223.181 Base-Backbone interact. energy: -1.644 local terms energy: -250.188749 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -643.013687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.013687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.013687 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -199.161 Base-Backbone interact. energy: -0.957 local terms energy: -204.096186 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -38.349 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -584.366793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366793 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -183.394 Base-Backbone interact. energy: -2.177 local terms energy: -174.236360 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -470.568017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.568017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.568017 (E_RNA) where: Base-Base interactions energy: -269.629 where: short stacking energy: -144.631 Base-Backbone interact. energy: -2.072 local terms energy: -198.867127 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -442.973566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.973566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.973566 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -128.960 Base-Backbone interact. energy: -1.759 local terms energy: -179.764026 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -13.108 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -986.468194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.468194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.468194 (E_RNA) where: Base-Base interactions energy: -669.131 where: short stacking energy: -295.521 Base-Backbone interact. energy: -0.175 local terms energy: -317.161593 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -88.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -953.909820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.909820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.909820 (E_RNA) where: Base-Base interactions energy: -673.790 where: short stacking energy: -289.977 Base-Backbone interact. energy: -1.791 local terms energy: -278.329268 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -922.517789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.517789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.517789 (E_RNA) where: Base-Base interactions energy: -660.900 where: short stacking energy: -272.152 Base-Backbone interact. energy: 0.658 local terms energy: -262.275863 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -69.568 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -821.461591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.461591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.461591 (E_RNA) where: Base-Base interactions energy: -563.052 where: short stacking energy: -248.712 Base-Backbone interact. energy: -1.049 local terms energy: -257.360563 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -65.746 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -907.873902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.873902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.873902 (E_RNA) where: Base-Base interactions energy: -622.085 where: short stacking energy: -268.074 Base-Backbone interact. energy: -1.044 local terms energy: -284.745095 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -779.693883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.693883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.693883 (E_RNA) where: Base-Base interactions energy: -540.031 where: short stacking energy: -225.081 Base-Backbone interact. energy: -0.432 local terms energy: -239.231190 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -59.322 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -655.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.898996 (E_RNA) where: Base-Base interactions energy: -444.974 where: short stacking energy: -206.658 Base-Backbone interact. energy: -0.798 local terms energy: -210.126518 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -590.958682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.958682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958682 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -185.746 Base-Backbone interact. energy: -1.893 local terms energy: -200.065108 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -39.675 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -482.330499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.330499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330499 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -135.579 Base-Backbone interact. energy: -1.098 local terms energy: -185.024278 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -12.615 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -451.604608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.604608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.604608 (E_RNA) where: Base-Base interactions energy: -262.678 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.302 local terms energy: -188.624426 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -18.542 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -979.750269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.750269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.750269 (E_RNA) where: Base-Base interactions energy: -678.699 where: short stacking energy: -310.210 Base-Backbone interact. energy: -0.046 local terms energy: -301.005106 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -87.445 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -957.335084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.335084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.335084 (E_RNA) where: Base-Base interactions energy: -672.211 where: short stacking energy: -274.418 Base-Backbone interact. energy: -2.475 local terms energy: -282.648656 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -74.597 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -942.718549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.718549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.718549 (E_RNA) where: Base-Base interactions energy: -676.366 where: short stacking energy: -279.732 Base-Backbone interact. energy: -1.528 local terms energy: -264.824211 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -72.294 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -923.143482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.143482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.143482 (E_RNA) where: Base-Base interactions energy: -644.266 where: short stacking energy: -271.864 Base-Backbone interact. energy: -1.115 local terms energy: -277.762750 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -798.548367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.548367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.548367 (E_RNA) where: Base-Base interactions energy: -532.916 where: short stacking energy: -234.418 Base-Backbone interact. energy: -0.082 local terms energy: -265.550527 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -774.977636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.977636 (E_RNA) where: Base-Base interactions energy: -533.359 where: short stacking energy: -235.430 Base-Backbone interact. energy: -1.271 local terms energy: -240.347649 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -55.901 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -681.850963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.850963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.850963 (E_RNA) where: Base-Base interactions energy: -470.023 where: short stacking energy: -229.532 Base-Backbone interact. energy: -0.452 local terms energy: -211.376116 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -61.949 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -589.351516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351516 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -178.924 Base-Backbone interact. energy: 0.883 local terms energy: -204.620864 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -28.034 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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -499.052044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052044 (E_RNA) where: Base-Base interactions energy: -331.559 where: short stacking energy: -156.648 Base-Backbone interact. energy: 4.354 local terms energy: -171.847779 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -460.863756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.863756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.863756 (E_RNA) where: Base-Base interactions energy: -281.168 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.519 local terms energy: -179.176506 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -34.355 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -997.477837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.477837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.477837 (E_RNA) where: Base-Base interactions energy: -687.678 where: short stacking energy: -297.796 Base-Backbone interact. energy: -1.926 local terms energy: -307.874024 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -88.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -939.271840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.271840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.271840 (E_RNA) where: Base-Base interactions energy: -657.689 where: short stacking energy: -276.560 Base-Backbone interact. energy: -1.874 local terms energy: -279.709060 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -65.451 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: 142 Temperature: 1.000000 Total energy: -966.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.483692 (E_RNA) where: Base-Base interactions energy: -655.686 where: short stacking energy: -286.564 Base-Backbone interact. energy: -0.738 local terms energy: -310.059371 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -85.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -912.998235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.998235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.998235 (E_RNA) where: Base-Base interactions energy: -635.199 where: short stacking energy: -269.690 Base-Backbone interact. energy: -1.293 local terms energy: -276.506621 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -830.152878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.152878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.152878 (E_RNA) where: Base-Base interactions energy: -567.364 where: short stacking energy: -252.763 Base-Backbone interact. energy: -1.376 local terms energy: -261.413107 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -793.109681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.109681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.109681 (E_RNA) where: Base-Base interactions energy: -549.830 where: short stacking energy: -238.546 Base-Backbone interact. energy: -0.735 local terms energy: -242.544692 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -67.162 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -642.567636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.567636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.567636 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -203.374 Base-Backbone interact. energy: -0.144 local terms energy: -200.346769 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -44.491 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -565.504538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.504538 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -172.436 Base-Backbone interact. energy: 0.417 local terms energy: -203.089750 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -529.673355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.673355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.673355 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -169.789 Base-Backbone interact. energy: 1.964 local terms energy: -184.110677 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -26.797 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -384.774330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.774330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.774330 (E_RNA) where: Base-Base interactions energy: -226.675 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.341 local terms energy: -157.758294 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1000.831749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.831749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.831749 (E_RNA) where: Base-Base interactions energy: -691.432 where: short stacking energy: -298.949 Base-Backbone interact. energy: -2.673 local terms energy: -306.726238 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -88.313 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -971.933147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.933147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.933147 (E_RNA) where: Base-Base interactions energy: -688.686 where: short stacking energy: -292.047 Base-Backbone interact. energy: -0.735 local terms energy: -282.512091 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -89.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -946.448794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.448794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.448794 (E_RNA) where: Base-Base interactions energy: -659.927 where: short stacking energy: -275.528 Base-Backbone interact. energy: 0.257 local terms energy: -286.778948 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -66.892 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -71.747 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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -926.304167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.304167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.304167 (E_RNA) where: Base-Base interactions energy: -661.971 where: short stacking energy: -274.371 Base-Backbone interact. energy: -0.410 local terms energy: -263.924059 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -72.832 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: 143 Temperature: 1.100000 Total energy: -805.013501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.013501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.013501 (E_RNA) where: Base-Base interactions energy: -554.344 where: short stacking energy: -253.201 Base-Backbone interact. energy: -0.392 local terms energy: -250.277462 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -785.990938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.990938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.990938 (E_RNA) where: Base-Base interactions energy: -529.162 where: short stacking energy: -243.725 Base-Backbone interact. energy: -1.626 local terms energy: -255.203212 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -672.512924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.512924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.512924 (E_RNA) where: Base-Base interactions energy: -451.268 where: short stacking energy: -185.761 Base-Backbone interact. energy: 0.686 local terms energy: -221.931241 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -33.737 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -578.819966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.819966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819966 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -182.671 Base-Backbone interact. energy: -1.182 local terms energy: -212.256133 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -542.104723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104723 (E_RNA) where: Base-Base interactions energy: -360.155 where: short stacking energy: -156.897 Base-Backbone interact. energy: 6.145 local terms energy: -188.094186 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -362.720070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.720070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.720070 (E_RNA) where: Base-Base interactions energy: -186.772 where: short stacking energy: -103.993 Base-Backbone interact. energy: -1.272 local terms energy: -174.675863 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -33.488 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -991.000605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.000605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.000605 (E_RNA) where: Base-Base interactions energy: -676.894 where: short stacking energy: -292.125 Base-Backbone interact. energy: -1.030 local terms energy: -313.076557 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -87.544 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -959.733983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.733983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.733983 (E_RNA) where: Base-Base interactions energy: -657.166 where: short stacking energy: -292.184 Base-Backbone interact. energy: -0.798 local terms energy: -301.770100 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -85.875 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -944.341410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.341410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.341410 (E_RNA) where: Base-Base interactions energy: -673.987 where: short stacking energy: -283.547 Base-Backbone interact. energy: -1.778 local terms energy: -268.576810 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -74.390 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -927.394599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.394599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.394599 (E_RNA) where: Base-Base interactions energy: -653.110 where: short stacking energy: -275.009 Base-Backbone interact. energy: -1.199 local terms energy: -273.085529 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -75.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -795.651121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.651121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.651121 (E_RNA) where: Base-Base interactions energy: -536.873 where: short stacking energy: -237.832 Base-Backbone interact. energy: -1.640 local terms energy: -257.138322 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -790.134373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.134373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.134373 (E_RNA) where: Base-Base interactions energy: -533.997 where: short stacking energy: -215.958 Base-Backbone interact. energy: -1.878 local terms energy: -254.258712 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -715.685387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.685387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.685387 (E_RNA) where: Base-Base interactions energy: -468.044 where: short stacking energy: -208.974 Base-Backbone interact. energy: -1.689 local terms energy: -245.953185 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -556.707280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707280 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -170.790 Base-Backbone interact. energy: 0.681 local terms energy: -214.254372 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -37.108 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -358.177465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.177465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.177465 (E_RNA) where: Base-Base interactions energy: -178.039 where: short stacking energy: -101.009 Base-Backbone interact. energy: -0.169 local terms energy: -179.969799 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -434.015521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.015521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.015521 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.818 local terms energy: -180.589275 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -981.488994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.488994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.488994 (E_RNA) where: Base-Base interactions energy: -675.194 where: short stacking energy: -282.848 Base-Backbone interact. energy: -0.641 local terms energy: -305.653552 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -88.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -965.468683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.468683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.468683 (E_RNA) where: Base-Base interactions energy: -660.780 where: short stacking energy: -279.508 Base-Backbone interact. energy: -1.535 local terms energy: -303.153769 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -84.996 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: 145 Temperature: 1.000000 Total energy: -919.770245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.770245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.770245 (E_RNA) where: Base-Base interactions energy: -650.233 where: short stacking energy: -262.764 Base-Backbone interact. energy: -1.253 local terms energy: -268.284364 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -911.193176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.193176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.193176 (E_RNA) where: Base-Base interactions energy: -634.639 where: short stacking energy: -283.334 Base-Backbone interact. energy: -0.101 local terms energy: -276.453528 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -76.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -813.021131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.021131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.021131 (E_RNA) where: Base-Base interactions energy: -567.371 where: short stacking energy: -236.950 Base-Backbone interact. energy: -0.535 local terms energy: -245.114871 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -62.413 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -818.477800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.477800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.477800 (E_RNA) where: Base-Base interactions energy: -564.024 where: short stacking energy: -251.581 Base-Backbone interact. energy: -1.076 local terms energy: -253.378297 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -66.422 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -680.727802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.727802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.727802 (E_RNA) where: Base-Base interactions energy: -451.472 where: short stacking energy: -211.632 Base-Backbone interact. energy: -0.250 local terms energy: -229.005642 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -560.002978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002978 (E_RNA) where: Base-Base interactions energy: -353.100 where: short stacking energy: -162.413 Base-Backbone interact. energy: 0.609 local terms energy: -207.511926 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -32.095 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -341.803220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.803220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803220 (E_RNA) where: Base-Base interactions energy: -168.635 where: short stacking energy: -113.123 Base-Backbone interact. energy: 2.117 local terms energy: -175.285015 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -380.549712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.549712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.549712 (E_RNA) where: Base-Base interactions energy: -218.488 where: short stacking energy: -122.881 Base-Backbone interact. energy: -1.339 local terms energy: -160.722892 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -984.638211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.638211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.638211 (E_RNA) where: Base-Base interactions energy: -656.848 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.099 local terms energy: -327.691139 where: bonds (distance) C4'-P energy: -67.104 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -89.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -961.459081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.459081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.459081 (E_RNA) where: Base-Base interactions energy: -665.228 where: short stacking energy: -293.396 Base-Backbone interact. energy: -0.437 local terms energy: -295.794639 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -929.263020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.263020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.263020 (E_RNA) where: Base-Base interactions energy: -647.640 where: short stacking energy: -273.997 Base-Backbone interact. energy: -3.072 local terms energy: -278.551061 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -890.931415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.931415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.931415 (E_RNA) where: Base-Base interactions energy: -625.141 where: short stacking energy: -258.114 Base-Backbone interact. energy: 1.113 local terms energy: -266.903259 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -66.125 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -802.486185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.486185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.486185 (E_RNA) where: Base-Base interactions energy: -559.168 where: short stacking energy: -246.676 Base-Backbone interact. energy: -0.542 local terms energy: -242.776561 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -751.962298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.962298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.962298 (E_RNA) where: Base-Base interactions energy: -518.182 where: short stacking energy: -216.120 Base-Backbone interact. energy: -0.017 local terms energy: -233.763658 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -721.492170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.492170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.492170 (E_RNA) where: Base-Base interactions energy: -475.773 where: short stacking energy: -231.041 Base-Backbone interact. energy: 0.252 local terms energy: -245.971748 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -36.214 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -616.165203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.165203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.165203 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.832 local terms energy: -232.382851 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -35.340 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -390.406612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.406612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.406612 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.765 local terms energy: -171.572961 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -316.645083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.645083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.645083 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -112.709 Base-Backbone interact. energy: 0.218 local terms energy: -159.738201 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -986.311762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.311762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.311762 (E_RNA) where: Base-Base interactions energy: -697.564 where: short stacking energy: -290.742 Base-Backbone interact. energy: -0.511 local terms energy: -288.236599 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -87.713 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -987.903849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.903849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.903849 (E_RNA) where: Base-Base interactions energy: -692.869 where: short stacking energy: -306.747 Base-Backbone interact. energy: -2.395 local terms energy: -292.639213 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -89.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -933.645692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.645692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.645692 (E_RNA) where: Base-Base interactions energy: -648.017 where: short stacking energy: -270.832 Base-Backbone interact. energy: -4.021 local terms energy: -281.606979 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -901.324896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.324896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.324896 (E_RNA) where: Base-Base interactions energy: -650.900 where: short stacking energy: -248.431 Base-Backbone interact. energy: -2.068 local terms energy: -248.357055 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -70.706 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -831.163337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.163337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.163337 (E_RNA) where: Base-Base interactions energy: -559.262 where: short stacking energy: -251.307 Base-Backbone interact. energy: -1.705 local terms energy: -270.197036 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -755.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.952823 (E_RNA) where: Base-Base interactions energy: -517.821 where: short stacking energy: -232.397 Base-Backbone interact. energy: -1.577 local terms energy: -236.555058 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -57.426 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -663.393797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.393797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.393797 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -166.943 Base-Backbone interact. energy: 3.198 local terms energy: -248.044978 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -624.262249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.262249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.262249 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -181.171 Base-Backbone interact. energy: -1.769 local terms energy: -221.447199 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -21.742 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -398.878652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.878652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.878652 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -130.295 Base-Backbone interact. energy: 0.197 local terms energy: -169.846442 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -292.866588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.866588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.866588 (E_RNA) where: Base-Base interactions energy: -149.753 where: short stacking energy: -92.201 Base-Backbone interact. energy: 0.221 local terms energy: -143.334669 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.419 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -990.798127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.798127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.798127 (E_RNA) where: Base-Base interactions energy: -685.124 where: short stacking energy: -288.633 Base-Backbone interact. energy: -1.600 local terms energy: -304.074550 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -89.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -968.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.978321 (E_RNA) where: Base-Base interactions energy: -676.342 where: short stacking energy: -296.492 Base-Backbone interact. energy: -0.902 local terms energy: -291.734484 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -923.956579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.956579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.956579 (E_RNA) where: Base-Base interactions energy: -648.220 where: short stacking energy: -268.699 Base-Backbone interact. energy: -1.954 local terms energy: -273.782435 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -79.808 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: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -921.953199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.953199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.953199 (E_RNA) where: Base-Base interactions energy: -663.205 where: short stacking energy: -275.566 Base-Backbone interact. energy: -0.774 local terms energy: -257.973431 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -71.825 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -840.316784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.316784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.316784 (E_RNA) where: Base-Base interactions energy: -574.371 where: short stacking energy: -264.321 Base-Backbone interact. energy: -0.182 local terms energy: -265.763956 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -782.676933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.676933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.676933 (E_RNA) where: Base-Base interactions energy: -526.007 where: short stacking energy: -233.812 Base-Backbone interact. energy: -0.153 local terms energy: -256.516599 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -679.982734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.982734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.982734 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -201.116 Base-Backbone interact. energy: -0.707 local terms energy: -235.929904 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -621.906233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.906233 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -192.558 Base-Backbone interact. energy: -1.513 local terms energy: -210.490272 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -389.822635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.822635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822635 (E_RNA) where: Base-Base interactions energy: -201.394 where: short stacking energy: -116.850 Base-Backbone interact. energy: 2.408 local terms energy: -190.837047 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -311.243926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.243926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.243926 (E_RNA) where: Base-Base interactions energy: -143.719 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.439 local terms energy: -167.085438 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -980.115693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.115693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.115693 (E_RNA) where: Base-Base interactions energy: -695.865 where: short stacking energy: -293.402 Base-Backbone interact. energy: -2.234 local terms energy: -282.016508 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -82.686 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -966.518798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.518798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.518798 (E_RNA) where: Base-Base interactions energy: -667.250 where: short stacking energy: -295.101 Base-Backbone interact. energy: -1.453 local terms energy: -297.816117 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -88.188 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: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -924.756676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.756676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.756676 (E_RNA) where: Base-Base interactions energy: -659.217 where: short stacking energy: -266.592 Base-Backbone interact. energy: 0.098 local terms energy: -265.637707 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -878.983101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.983101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.983101 (E_RNA) where: Base-Base interactions energy: -604.966 where: short stacking energy: -244.714 Base-Backbone interact. energy: -0.695 local terms energy: -273.322253 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -66.243 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -818.628704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.628704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.628704 (E_RNA) where: Base-Base interactions energy: -560.795 where: short stacking energy: -260.883 Base-Backbone interact. energy: -0.830 local terms energy: -257.004435 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -795.827653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.827653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.827653 (E_RNA) where: Base-Base interactions energy: -545.463 where: short stacking energy: -241.367 Base-Backbone interact. energy: -1.137 local terms energy: -249.227588 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -673.357196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.357196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.357196 (E_RNA) where: Base-Base interactions energy: -446.655 where: short stacking energy: -213.755 Base-Backbone interact. energy: 2.339 local terms energy: -229.040303 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -642.414875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.414875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.414875 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -205.045 Base-Backbone interact. energy: -0.573 local terms energy: -212.448189 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -402.311931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.311931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.311931 (E_RNA) where: Base-Base interactions energy: -222.367 where: short stacking energy: -132.260 Base-Backbone interact. energy: -1.300 local terms energy: -178.645088 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -366.150146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.150146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.150146 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.021 local terms energy: -162.367451 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -982.946674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.946674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.946674 (E_RNA) where: Base-Base interactions energy: -692.565 where: short stacking energy: -297.058 Base-Backbone interact. energy: -1.401 local terms energy: -288.981031 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -83.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -971.454570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.454570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.454570 (E_RNA) where: Base-Base interactions energy: -663.352 where: short stacking energy: -298.235 Base-Backbone interact. energy: -0.360 local terms energy: -307.742744 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -86.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -899.607379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.607379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.607379 (E_RNA) where: Base-Base interactions energy: -624.240 where: short stacking energy: -258.995 Base-Backbone interact. energy: -1.027 local terms energy: -274.340747 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -905.951622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.951622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.951622 (E_RNA) where: Base-Base interactions energy: -635.951 where: short stacking energy: -279.687 Base-Backbone interact. energy: 1.812 local terms energy: -271.812472 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -830.910754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.910754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.910754 (E_RNA) where: Base-Base interactions energy: -567.200 where: short stacking energy: -254.985 Base-Backbone interact. energy: -1.895 local terms energy: -261.815362 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -806.780580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.780580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.780580 (E_RNA) where: Base-Base interactions energy: -565.489 where: short stacking energy: -254.459 Base-Backbone interact. energy: -0.579 local terms energy: -240.712230 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -67.276 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -659.708010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.708010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.708010 (E_RNA) where: Base-Base interactions energy: -446.382 where: short stacking energy: -208.114 Base-Backbone interact. energy: -1.932 local terms energy: -211.394379 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -27.777 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -653.688206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.688206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.688206 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -193.934 Base-Backbone interact. energy: 0.508 local terms energy: -233.924178 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -409.768436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.768436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.768436 (E_RNA) where: Base-Base interactions energy: -217.797 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.647 local terms energy: -191.324332 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -316.186303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.186303 (E_RNA) where: Base-Base interactions energy: -145.560 where: short stacking energy: -100.697 Base-Backbone interact. energy: 0.485 local terms energy: -171.110671 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -983.761795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.761795 (E_RNA) where: Base-Base interactions energy: -676.065 where: short stacking energy: -292.331 Base-Backbone interact. energy: -0.001 local terms energy: -307.696075 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -82.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -992.766448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.766448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.766448 (E_RNA) where: Base-Base interactions energy: -691.203 where: short stacking energy: -305.794 Base-Backbone interact. energy: -1.412 local terms energy: -300.151769 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -87.135 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -935.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.334400 (E_RNA) where: Base-Base interactions energy: -644.014 where: short stacking energy: -273.455 Base-Backbone interact. energy: -1.517 local terms energy: -289.803942 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -81.540 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -898.413245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.413245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.413245 (E_RNA) where: Base-Base interactions energy: -634.320 where: short stacking energy: -249.633 Base-Backbone interact. energy: -2.403 local terms energy: -261.690468 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -75.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -821.022127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.022127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.022127 (E_RNA) where: Base-Base interactions energy: -554.855 where: short stacking energy: -236.064 Base-Backbone interact. energy: 3.465 local terms energy: -269.631471 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -801.178334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.178334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.178334 (E_RNA) where: Base-Base interactions energy: -537.414 where: short stacking energy: -241.771 Base-Backbone interact. energy: -0.430 local terms energy: -263.334192 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -68.044 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -671.537605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.537605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.537605 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -210.243 Base-Backbone interact. energy: -1.064 local terms energy: -228.869662 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -644.834683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.834683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.834683 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -189.965 Base-Backbone interact. energy: -0.350 local terms energy: -214.309099 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -420.590342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.590342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.590342 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -130.721 Base-Backbone interact. energy: 0.862 local terms energy: -189.308342 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -314.639839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.639839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.639839 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -76.566 Base-Backbone interact. energy: 0.482 local terms energy: -175.045901 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -996.857511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.857511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.857511 (E_RNA) where: Base-Base interactions energy: -696.059 where: short stacking energy: -301.759 Base-Backbone interact. energy: -0.435 local terms energy: -300.363664 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -84.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -964.785396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.785396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.785396 (E_RNA) where: Base-Base interactions energy: -661.766 where: short stacking energy: -283.159 Base-Backbone interact. energy: -1.401 local terms energy: -301.618166 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -944.155193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.155193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.155193 (E_RNA) where: Base-Base interactions energy: -673.290 where: short stacking energy: -290.433 Base-Backbone interact. energy: -2.072 local terms energy: -268.793401 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -875.452172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.452172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.452172 (E_RNA) where: Base-Base interactions energy: -645.479 where: short stacking energy: -257.528 Base-Backbone interact. energy: -0.721 local terms energy: -229.251735 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -65.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -824.455410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.455410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.455410 (E_RNA) where: Base-Base interactions energy: -562.022 where: short stacking energy: -247.579 Base-Backbone interact. energy: -1.395 local terms energy: -261.038250 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -70.357 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -764.069497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.069497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.069497 (E_RNA) where: Base-Base interactions energy: -524.876 where: short stacking energy: -225.492 Base-Backbone interact. energy: -3.554 local terms energy: -235.639553 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -660.024514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.024514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.024514 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -195.424 Base-Backbone interact. energy: -0.825 local terms energy: -227.245204 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -646.380185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.380185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.380185 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -187.861 Base-Backbone interact. energy: -2.210 local terms energy: -232.648236 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -415.641170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.641170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.641170 (E_RNA) where: Base-Base interactions energy: -235.335 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.469 local terms energy: -179.836681 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -323.123014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.123014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.123014 (E_RNA) where: Base-Base interactions energy: -138.687 where: short stacking energy: -69.615 Base-Backbone interact. energy: -1.115 local terms energy: -183.321171 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -993.987256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.987256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.987256 (E_RNA) where: Base-Base interactions energy: -691.368 where: short stacking energy: -307.077 Base-Backbone interact. energy: -1.311 local terms energy: -301.308581 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -88.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -967.666114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.666114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.666114 (E_RNA) where: Base-Base interactions energy: -672.392 where: short stacking energy: -282.331 Base-Backbone interact. energy: -0.682 local terms energy: -294.592414 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -930.886290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.886290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.886290 (E_RNA) where: Base-Base interactions energy: -660.732 where: short stacking energy: -274.833 Base-Backbone interact. energy: -1.795 local terms energy: -268.359273 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -77.193 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -877.630340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.630340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.630340 (E_RNA) where: Base-Base interactions energy: -600.647 where: short stacking energy: -255.432 Base-Backbone interact. energy: -2.883 local terms energy: -274.100388 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -72.180 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -836.055581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.055581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.055581 (E_RNA) where: Base-Base interactions energy: -561.102 where: short stacking energy: -249.804 Base-Backbone interact. energy: -0.955 local terms energy: -273.998831 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -70.187 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -768.896953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.896953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.896953 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -225.089 Base-Backbone interact. energy: -0.918 local terms energy: -253.108647 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -665.431497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.431497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.431497 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -215.086 Base-Backbone interact. energy: 0.089 local terms energy: -219.726781 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -33.553 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -670.446340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.446340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.446340 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -188.912 Base-Backbone interact. energy: 1.421 local terms energy: -228.106885 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -407.791008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.791008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.791008 (E_RNA) where: Base-Base interactions energy: -220.821 where: short stacking energy: -136.259 Base-Backbone interact. energy: -1.182 local terms energy: -185.787513 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -387.342636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.342636 (E_RNA) where: Base-Base interactions energy: -216.917 where: short stacking energy: -111.934 Base-Backbone interact. energy: 1.042 local terms energy: -171.466931 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -989.182064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.182064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.182064 (E_RNA) where: Base-Base interactions energy: -680.403 where: short stacking energy: -288.985 Base-Backbone interact. energy: -1.992 local terms energy: -306.787066 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -88.493 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -977.992194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.992194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.992194 (E_RNA) where: Base-Base interactions energy: -688.188 where: short stacking energy: -300.372 Base-Backbone interact. energy: 0.179 local terms energy: -289.983117 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -933.030618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.030618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.030618 (E_RNA) where: Base-Base interactions energy: -657.585 where: short stacking energy: -277.452 Base-Backbone interact. energy: -2.737 local terms energy: -272.709276 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -73.381 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -878.458821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.458821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.458821 (E_RNA) where: Base-Base interactions energy: -588.257 where: short stacking energy: -265.857 Base-Backbone interact. energy: -1.088 local terms energy: -289.114067 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -72.944 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -834.628601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.628601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.628601 (E_RNA) where: Base-Base interactions energy: -570.462 where: short stacking energy: -262.001 Base-Backbone interact. energy: -1.098 local terms energy: -263.068437 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -77.787 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -756.838091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.838091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.838091 (E_RNA) where: Base-Base interactions energy: -526.337 where: short stacking energy: -220.190 Base-Backbone interact. energy: -0.734 local terms energy: -229.767008 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -657.990782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.990782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.990782 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -203.586 Base-Backbone interact. energy: -0.496 local terms energy: -214.248101 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -641.524976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.524976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.524976 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -182.637 Base-Backbone interact. energy: 2.947 local terms energy: -226.970652 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -45.451 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -339.188724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.188724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.188724 (E_RNA) where: Base-Base interactions energy: -178.651 where: short stacking energy: -103.855 Base-Backbone interact. energy: -1.618 local terms energy: -158.920260 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: 0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -351.047122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.047122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.047122 (E_RNA) where: Base-Base interactions energy: -181.217 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.508 local terms energy: -169.321855 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -10.096 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -999.645313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.645313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.645313 (E_RNA) where: Base-Base interactions energy: -695.410 where: short stacking energy: -307.581 Base-Backbone interact. energy: -0.314 local terms energy: -303.921281 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -91.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -946.903157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.903157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.903157 (E_RNA) where: Base-Base interactions energy: -656.404 where: short stacking energy: -280.274 Base-Backbone interact. energy: -1.264 local terms energy: -289.235632 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -79.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -948.675491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.675491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.675491 (E_RNA) where: Base-Base interactions energy: -666.354 where: short stacking energy: -292.612 Base-Backbone interact. energy: -0.623 local terms energy: -281.698976 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -82.890 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -884.326665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.326665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.326665 (E_RNA) where: Base-Base interactions energy: -607.065 where: short stacking energy: -256.958 Base-Backbone interact. energy: -1.228 local terms energy: -276.033814 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -837.217341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.217341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.217341 (E_RNA) where: Base-Base interactions energy: -556.781 where: short stacking energy: -242.023 Base-Backbone interact. energy: -1.121 local terms energy: -279.314616 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -792.969234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.969234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.969234 (E_RNA) where: Base-Base interactions energy: -523.398 where: short stacking energy: -233.276 Base-Backbone interact. energy: -1.829 local terms energy: -267.741634 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -665.578340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.578340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.578340 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -192.953 Base-Backbone interact. energy: 0.825 local terms energy: -239.894243 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -650.308325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.308325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.308325 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -204.169 Base-Backbone interact. energy: -0.421 local terms energy: -218.772683 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -28.595 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -335.398031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398031 (E_RNA) where: Base-Base interactions energy: -167.066 where: short stacking energy: -105.506 Base-Backbone interact. energy: 0.484 local terms energy: -168.816484 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -23.887 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -265.922383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.922383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.922383 (E_RNA) where: Base-Base interactions energy: -106.748 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.564 local terms energy: -158.610967 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1013.225079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.225079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.225079 (E_RNA) where: Base-Base interactions energy: -709.057 where: short stacking energy: -299.989 Base-Backbone interact. energy: -3.289 local terms energy: -300.879162 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -90.145 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -949.922116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.922116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.922116 (E_RNA) where: Base-Base interactions energy: -669.951 where: short stacking energy: -285.630 Base-Backbone interact. energy: -1.265 local terms energy: -278.705903 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -79.987 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -958.786335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.786335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.786335 (E_RNA) where: Base-Base interactions energy: -666.119 where: short stacking energy: -294.374 Base-Backbone interact. energy: -0.238 local terms energy: -292.429605 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -90.719 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: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -875.967750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.967750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.967750 (E_RNA) where: Base-Base interactions energy: -613.873 where: short stacking energy: -278.813 Base-Backbone interact. energy: -0.735 local terms energy: -261.360244 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -820.845817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.845817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.845817 (E_RNA) where: Base-Base interactions energy: -556.450 where: short stacking energy: -249.717 Base-Backbone interact. energy: 2.183 local terms energy: -266.579030 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -755.870856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.870856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.870856 (E_RNA) where: Base-Base interactions energy: -511.480 where: short stacking energy: -216.665 Base-Backbone interact. energy: -0.259 local terms energy: -244.131550 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -680.392241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.392241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.392241 (E_RNA) where: Base-Base interactions energy: -460.237 where: short stacking energy: -206.842 Base-Backbone interact. energy: -1.151 local terms energy: -219.004026 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -656.784653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.784653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.784653 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -205.800 Base-Backbone interact. energy: -1.304 local terms energy: -213.755652 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -331.484301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.484301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.484301 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -91.514 Base-Backbone interact. energy: -1.137 local terms energy: -156.246065 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -277.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.844211 (E_RNA) where: Base-Base interactions energy: -112.741 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.714 local terms energy: -164.388846 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1017.748730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.748730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.748730 (E_RNA) where: Base-Base interactions energy: -708.909 where: short stacking energy: -308.976 Base-Backbone interact. energy: -2.458 local terms energy: -306.382005 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -92.548 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -970.994592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.994592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.994592 (E_RNA) where: Base-Base interactions energy: -665.627 where: short stacking energy: -297.463 Base-Backbone interact. energy: -0.215 local terms energy: -305.152733 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -89.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -925.078754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.078754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.078754 (E_RNA) where: Base-Base interactions energy: -639.979 where: short stacking energy: -273.698 Base-Backbone interact. energy: -3.236 local terms energy: -281.863755 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -48.361 tors. eta vs tors. theta energy: -72.163 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: 157 Temperature: 1.050000 Total energy: -900.720194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.720194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.720194 (E_RNA) where: Base-Base interactions energy: -652.291 where: short stacking energy: -280.318 Base-Backbone interact. energy: -0.467 local terms energy: -247.962409 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -75.699 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -823.849739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.849739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.849739 (E_RNA) where: Base-Base interactions energy: -548.586 where: short stacking energy: -246.743 Base-Backbone interact. energy: -2.477 local terms energy: -272.786555 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -720.223761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.223761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.223761 (E_RNA) where: Base-Base interactions energy: -498.135 where: short stacking energy: -229.773 Base-Backbone interact. energy: -0.877 local terms energy: -221.212322 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -664.287514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.287514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.287514 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.161 local terms energy: -224.629762 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -682.018928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.018928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.018928 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -215.959 Base-Backbone interact. energy: -0.801 local terms energy: -233.614838 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -59.277 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: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -322.548050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.548050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.548050 (E_RNA) where: Base-Base interactions energy: -159.928 where: short stacking energy: -94.623 Base-Backbone interact. energy: 1.580 local terms energy: -164.200669 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -29.960 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -239.127639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.127639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.127639 (E_RNA) where: Base-Base interactions energy: -123.577 where: short stacking energy: -78.852 Base-Backbone interact. energy: -1.613 local terms energy: -113.937881 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: 11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1010.051099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.051099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.051099 (E_RNA) where: Base-Base interactions energy: -703.454 where: short stacking energy: -296.870 Base-Backbone interact. energy: -2.564 local terms energy: -304.033005 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -89.494 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -945.958785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.958785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.958785 (E_RNA) where: Base-Base interactions energy: -655.139 where: short stacking energy: -285.118 Base-Backbone interact. energy: -2.919 local terms energy: -287.900937 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -82.868 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -929.948659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.948659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.948659 (E_RNA) where: Base-Base interactions energy: -658.299 where: short stacking energy: -281.643 Base-Backbone interact. energy: -1.174 local terms energy: -270.475539 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -78.235 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -908.631249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.631249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.631249 (E_RNA) where: Base-Base interactions energy: -649.324 where: short stacking energy: -263.372 Base-Backbone interact. energy: 0.304 local terms energy: -259.610914 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -834.808179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.808179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.808179 (E_RNA) where: Base-Base interactions energy: -577.799 where: short stacking energy: -262.127 Base-Backbone interact. energy: -1.638 local terms energy: -255.370871 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -725.631735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.631735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.631735 (E_RNA) where: Base-Base interactions energy: -485.416 where: short stacking energy: -218.667 Base-Backbone interact. energy: 1.428 local terms energy: -241.642907 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -687.919066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.919066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.919066 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -225.144 Base-Backbone interact. energy: -1.048 local terms energy: -246.278821 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -679.079271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.079271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.079271 (E_RNA) where: Base-Base interactions energy: -450.026 where: short stacking energy: -204.801 Base-Backbone interact. energy: -0.198 local terms energy: -228.855663 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -297.949638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.949638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.949638 (E_RNA) where: Base-Base interactions energy: -129.887 where: short stacking energy: -102.446 Base-Backbone interact. energy: -2.057 local terms energy: -166.005792 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -243.207596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.207596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.207596 (E_RNA) where: Base-Base interactions energy: -80.990 where: short stacking energy: -69.987 Base-Backbone interact. energy: -1.044 local terms energy: -161.173675 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1010.058975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.058975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.058975 (E_RNA) where: Base-Base interactions energy: -697.271 where: short stacking energy: -301.164 Base-Backbone interact. energy: -0.995 local terms energy: -311.793150 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -64.745 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -974.532130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.532130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.532130 (E_RNA) where: Base-Base interactions energy: -671.650 where: short stacking energy: -285.388 Base-Backbone interact. energy: -0.525 local terms energy: -302.357104 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -86.753 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: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -926.254727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.254727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.254727 (E_RNA) where: Base-Base interactions energy: -657.763 where: short stacking energy: -265.240 Base-Backbone interact. energy: 0.385 local terms energy: -268.876861 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -895.101929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.101929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.101929 (E_RNA) where: Base-Base interactions energy: -624.090 where: short stacking energy: -264.773 Base-Backbone interact. energy: -2.316 local terms energy: -268.695312 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -76.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -848.451251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.451251 (E_RNA) where: Base-Base interactions energy: -563.220 where: short stacking energy: -258.402 Base-Backbone interact. energy: -0.690 local terms energy: -284.542084 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -79.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -771.270174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.270174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.270174 (E_RNA) where: Base-Base interactions energy: -524.083 where: short stacking energy: -235.064 Base-Backbone interact. energy: -2.358 local terms energy: -244.829228 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -654.742605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.742605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.742605 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -204.624 Base-Backbone interact. energy: -1.776 local terms energy: -229.009033 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -641.503237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.503237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.503237 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -188.185 Base-Backbone interact. energy: -0.285 local terms energy: -217.701006 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -30.014 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -270.472154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.472154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.472154 (E_RNA) where: Base-Base interactions energy: -125.358 where: short stacking energy: -85.583 Base-Backbone interact. energy: 0.499 local terms energy: -145.613628 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: 6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -269.407266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.407266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.407266 (E_RNA) where: Base-Base interactions energy: -93.909 where: short stacking energy: -75.575 Base-Backbone interact. energy: 0.749 local terms energy: -176.247102 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1017.494456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.494456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.494456 (E_RNA) where: Base-Base interactions energy: -711.393 where: short stacking energy: -300.951 Base-Backbone interact. energy: -0.990 local terms energy: -305.111318 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -87.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -992.338574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.338574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.338574 (E_RNA) where: Base-Base interactions energy: -694.681 where: short stacking energy: -306.316 Base-Backbone interact. energy: 0.079 local terms energy: -297.736689 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -88.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -937.773101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.773101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.773101 (E_RNA) where: Base-Base interactions energy: -664.275 where: short stacking energy: -261.283 Base-Backbone interact. energy: -1.396 local terms energy: -272.102256 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -73.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -874.426684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.426684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.426684 (E_RNA) where: Base-Base interactions energy: -615.321 where: short stacking energy: -259.531 Base-Backbone interact. energy: -3.501 local terms energy: -255.605285 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -826.026732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.026732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.026732 (E_RNA) where: Base-Base interactions energy: -560.457 where: short stacking energy: -244.431 Base-Backbone interact. energy: -0.769 local terms energy: -264.799947 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -64.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -712.928287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.928287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.928287 (E_RNA) where: Base-Base interactions energy: -487.172 where: short stacking energy: -206.632 Base-Backbone interact. energy: 0.149 local terms energy: -225.905840 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -683.278574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.278574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.278574 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -218.403 Base-Backbone interact. energy: 1.551 local terms energy: -233.834138 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -63.640 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -624.811639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.811639 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -205.127 Base-Backbone interact. energy: 1.152 local terms energy: -221.421306 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -29.689 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -378.757343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.757343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.757343 (E_RNA) where: Base-Base interactions energy: -200.149 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.285 local terms energy: -178.323349 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -26.258 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -234.649669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.649669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.649669 (E_RNA) where: Base-Base interactions energy: -79.113 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.243 local terms energy: -155.293564 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: 4.346 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1015.627660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.627660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.627660 (E_RNA) where: Base-Base interactions energy: -709.633 where: short stacking energy: -299.225 Base-Backbone interact. energy: -1.363 local terms energy: -304.631482 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -89.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -960.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.116488 (E_RNA) where: Base-Base interactions energy: -662.327 where: short stacking energy: -295.101 Base-Backbone interact. energy: -0.215 local terms energy: -297.574005 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -87.124 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -958.797533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.797533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.797533 (E_RNA) where: Base-Base interactions energy: -685.492 where: short stacking energy: -287.296 Base-Backbone interact. energy: -1.921 local terms energy: -271.384677 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -79.929 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -884.234049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.234049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.234049 (E_RNA) where: Base-Base interactions energy: -596.985 where: short stacking energy: -245.319 Base-Backbone interact. energy: -2.193 local terms energy: -285.056713 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -820.981250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.981250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.981250 (E_RNA) where: Base-Base interactions energy: -557.388 where: short stacking energy: -245.223 Base-Backbone interact. energy: -2.184 local terms energy: -261.409030 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -71.916 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -744.914833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.914833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.914833 (E_RNA) where: Base-Base interactions energy: -487.935 where: short stacking energy: -203.896 Base-Backbone interact. energy: -0.827 local terms energy: -256.153098 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -63.365 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -715.387043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.387043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.387043 (E_RNA) where: Base-Base interactions energy: -478.355 where: short stacking energy: -208.180 Base-Backbone interact. energy: -1.786 local terms energy: -235.245819 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -631.101120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.101120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.101120 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -187.168 Base-Backbone interact. energy: -1.778 local terms energy: -212.025059 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -43.206 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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -405.522273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.522273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.522273 (E_RNA) where: Base-Base interactions energy: -202.926 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.163 local terms energy: -202.432907 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -247.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.366838 (E_RNA) where: Base-Base interactions energy: -87.087 where: short stacking energy: -70.050 Base-Backbone interact. energy: 1.239 local terms energy: -161.519259 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: 10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1027.366033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.366033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.366033 (E_RNA) where: Base-Base interactions energy: -724.542 where: short stacking energy: -304.191 Base-Backbone interact. energy: -1.343 local terms energy: -301.480961 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -91.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -985.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.367497 (E_RNA) where: Base-Base interactions energy: -701.642 where: short stacking energy: -307.780 Base-Backbone interact. energy: -0.311 local terms energy: -283.414232 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -87.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -964.773033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.773033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.773033 (E_RNA) where: Base-Base interactions energy: -684.199 where: short stacking energy: -290.892 Base-Backbone interact. energy: -1.762 local terms energy: -278.812172 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -79.084 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -905.288148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.288148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.288148 (E_RNA) where: Base-Base interactions energy: -634.800 where: short stacking energy: -264.927 Base-Backbone interact. energy: -1.582 local terms energy: -268.906757 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -73.955 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -814.299436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.299436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.299436 (E_RNA) where: Base-Base interactions energy: -546.376 where: short stacking energy: -252.950 Base-Backbone interact. energy: 0.639 local terms energy: -268.562688 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -773.239767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.239767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.239767 (E_RNA) where: Base-Base interactions energy: -518.980 where: short stacking energy: -230.137 Base-Backbone interact. energy: -0.577 local terms energy: -253.681963 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -694.830798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.830798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.830798 (E_RNA) where: Base-Base interactions energy: -463.738 where: short stacking energy: -201.255 Base-Backbone interact. energy: 0.158 local terms energy: -231.250221 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -21.275 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -637.173508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.173508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.173508 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -196.787 Base-Backbone interact. energy: -0.553 local terms energy: -206.611317 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -359.102906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102906 (E_RNA) where: Base-Base interactions energy: -183.770 where: short stacking energy: -116.007 Base-Backbone interact. energy: 0.875 local terms energy: -176.207637 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -256.005258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.005258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.005258 (E_RNA) where: Base-Base interactions energy: -117.343 where: short stacking energy: -75.006 Base-Backbone interact. energy: 2.757 local terms energy: -141.418681 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: 13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1014.368866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.368866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.368866 (E_RNA) where: Base-Base interactions energy: -708.695 where: short stacking energy: -304.261 Base-Backbone interact. energy: -1.898 local terms energy: -303.776245 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -96.454 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -984.305650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.305650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.305650 (E_RNA) where: Base-Base interactions energy: -694.699 where: short stacking energy: -315.100 Base-Backbone interact. energy: 0.373 local terms energy: -289.979323 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -90.758 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: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -940.997273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.997273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.997273 (E_RNA) where: Base-Base interactions energy: -664.081 where: short stacking energy: -277.540 Base-Backbone interact. energy: -1.356 local terms energy: -275.559839 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -80.791 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -893.022421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.022421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.022421 (E_RNA) where: Base-Base interactions energy: -618.897 where: short stacking energy: -250.716 Base-Backbone interact. energy: -0.837 local terms energy: -273.288541 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -816.153542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.153542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.153542 (E_RNA) where: Base-Base interactions energy: -551.582 where: short stacking energy: -258.750 Base-Backbone interact. energy: -3.913 local terms energy: -260.659429 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -782.367752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.367752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.367752 (E_RNA) where: Base-Base interactions energy: -534.385 where: short stacking energy: -243.390 Base-Backbone interact. energy: -0.396 local terms energy: -247.586438 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -683.083732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.083732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.083732 (E_RNA) where: Base-Base interactions energy: -454.023 where: short stacking energy: -212.762 Base-Backbone interact. energy: 1.029 local terms energy: -230.090164 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -52.312 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -653.512317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.512317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.512317 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -198.470 Base-Backbone interact. energy: -0.348 local terms energy: -217.146767 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -379.099367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.099367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.099367 (E_RNA) where: Base-Base interactions energy: -186.577 where: short stacking energy: -124.990 Base-Backbone interact. energy: 0.051 local terms energy: -192.573946 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -240.084550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.084550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.084550 (E_RNA) where: Base-Base interactions energy: -91.045 where: short stacking energy: -75.311 Base-Backbone interact. energy: 0.430 local terms energy: -149.469431 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: 4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1027.269887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.269887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.269887 (E_RNA) where: Base-Base interactions energy: -733.499 where: short stacking energy: -307.293 Base-Backbone interact. energy: -1.684 local terms energy: -292.086911 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -87.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -971.897402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.897402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.897402 (E_RNA) where: Base-Base interactions energy: -668.015 where: short stacking energy: -284.243 Base-Backbone interact. energy: -1.310 local terms energy: -302.573293 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -933.907111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.907111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.907111 (E_RNA) where: Base-Base interactions energy: -665.900 where: short stacking energy: -276.527 Base-Backbone interact. energy: 2.039 local terms energy: -270.046169 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -71.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -887.988159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.988159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.988159 (E_RNA) where: Base-Base interactions energy: -625.419 where: short stacking energy: -243.010 Base-Backbone interact. energy: -0.626 local terms energy: -261.943311 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -66.357 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -812.689234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.689234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.689234 (E_RNA) where: Base-Base interactions energy: -549.637 where: short stacking energy: -243.633 Base-Backbone interact. energy: -1.364 local terms energy: -261.687724 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -782.404980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.404980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.404980 (E_RNA) where: Base-Base interactions energy: -528.689 where: short stacking energy: -250.837 Base-Backbone interact. energy: 0.262 local terms energy: -253.977698 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -63.474 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -653.874246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.874246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.874246 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -186.361 Base-Backbone interact. energy: -1.011 local terms energy: -227.683648 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -610.656577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656577 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -186.223 Base-Backbone interact. energy: 1.229 local terms energy: -194.414094 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.988 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: 164 Temperature: 1.300000 Total energy: -366.464405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.464405 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -104.815 Base-Backbone interact. energy: 0.331 local terms energy: -176.183415 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -315.803014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.803014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.803014 (E_RNA) where: Base-Base interactions energy: -154.129 where: short stacking energy: -88.319 Base-Backbone interact. energy: 0.084 local terms energy: -161.757565 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1017.286381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.286381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.286381 (E_RNA) where: Base-Base interactions energy: -692.458 where: short stacking energy: -294.450 Base-Backbone interact. energy: -0.243 local terms energy: -324.585728 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -94.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -980.423991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.423991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.423991 (E_RNA) where: Base-Base interactions energy: -684.948 where: short stacking energy: -278.978 Base-Backbone interact. energy: -3.902 local terms energy: -291.573380 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -86.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -943.390098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.390098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.390098 (E_RNA) where: Base-Base interactions energy: -641.236 where: short stacking energy: -266.457 Base-Backbone interact. energy: 0.140 local terms energy: -302.294567 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -84.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -896.712765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.712765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.712765 (E_RNA) where: Base-Base interactions energy: -627.344 where: short stacking energy: -256.694 Base-Backbone interact. energy: -0.909 local terms energy: -268.459155 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -808.487082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.487082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.487082 (E_RNA) where: Base-Base interactions energy: -552.273 where: short stacking energy: -253.834 Base-Backbone interact. energy: -1.791 local terms energy: -254.423379 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -72.528 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -821.473224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.473224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.473224 (E_RNA) where: Base-Base interactions energy: -538.044 where: short stacking energy: -254.957 Base-Backbone interact. energy: -1.060 local terms energy: -282.369199 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -78.644 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -667.861273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.861273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.861273 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -189.857 Base-Backbone interact. energy: -0.641 local terms energy: -238.002508 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -56.056 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -655.416688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.416688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.416688 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -182.574 Base-Backbone interact. energy: 1.228 local terms energy: -210.546831 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -329.050154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.050154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.050154 (E_RNA) where: Base-Base interactions energy: -159.938 where: short stacking energy: -103.264 Base-Backbone interact. energy: 0.716 local terms energy: -169.828515 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -14.985 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -328.478578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.478578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.478578 (E_RNA) where: Base-Base interactions energy: -177.243 where: short stacking energy: -100.694 Base-Backbone interact. energy: 1.671 local terms energy: -152.907163 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1019.577339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.577339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.577339 (E_RNA) where: Base-Base interactions energy: -714.623 where: short stacking energy: -311.545 Base-Backbone interact. energy: -1.608 local terms energy: -303.346484 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -94.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -984.312953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.312953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.312953 (E_RNA) where: Base-Base interactions energy: -691.999 where: short stacking energy: -300.735 Base-Backbone interact. energy: 0.602 local terms energy: -292.916341 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -945.747703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.747703 (E_RNA) where: Base-Base interactions energy: -670.335 where: short stacking energy: -284.449 Base-Backbone interact. energy: -1.601 local terms energy: -273.811389 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -75.713 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -900.542755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.542755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.542755 (E_RNA) where: Base-Base interactions energy: -617.005 where: short stacking energy: -260.910 Base-Backbone interact. energy: -1.957 local terms energy: -281.580322 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -73.992 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: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -832.009285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.009285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.009285 (E_RNA) where: Base-Base interactions energy: -555.820 where: short stacking energy: -254.097 Base-Backbone interact. energy: 0.956 local terms energy: -277.145361 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -788.630874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.630874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.630874 (E_RNA) where: Base-Base interactions energy: -531.838 where: short stacking energy: -242.504 Base-Backbone interact. energy: -1.373 local terms energy: -255.419955 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -69.132 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -678.414377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.414377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.414377 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -214.369 Base-Backbone interact. energy: -1.599 local terms energy: -241.535626 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -630.170573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.170573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.170573 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -185.491 Base-Backbone interact. energy: 1.967 local terms energy: -196.351165 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -317.925843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.925843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.925843 (E_RNA) where: Base-Base interactions energy: -148.607 where: short stacking energy: -99.987 Base-Backbone interact. energy: 0.039 local terms energy: -169.358403 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -349.599755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.599755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599755 (E_RNA) where: Base-Base interactions energy: -186.085 where: short stacking energy: -111.472 Base-Backbone interact. energy: 2.570 local terms energy: -166.084831 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1021.454443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.454443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.454443 (E_RNA) where: Base-Base interactions energy: -707.853 where: short stacking energy: -304.187 Base-Backbone interact. energy: 0.941 local terms energy: -314.542807 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -94.210 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -975.945975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.945975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.945975 (E_RNA) where: Base-Base interactions energy: -675.706 where: short stacking energy: -285.692 Base-Backbone interact. energy: -1.214 local terms energy: -299.025406 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -77.292 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -947.924753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.924753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.924753 (E_RNA) where: Base-Base interactions energy: -686.856 where: short stacking energy: -279.193 Base-Backbone interact. energy: -0.407 local terms energy: -260.662519 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -76.048 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -890.031580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.031580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.031580 (E_RNA) where: Base-Base interactions energy: -610.973 where: short stacking energy: -267.028 Base-Backbone interact. energy: -0.593 local terms energy: -278.465506 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -63.198 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -811.128125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.128125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.128125 (E_RNA) where: Base-Base interactions energy: -553.260 where: short stacking energy: -249.973 Base-Backbone interact. energy: 0.019 local terms energy: -257.887307 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -825.511038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.511038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.511038 (E_RNA) where: Base-Base interactions energy: -557.359 where: short stacking energy: -251.318 Base-Backbone interact. energy: -2.885 local terms energy: -265.267507 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -62.807 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -667.166019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.166019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.166019 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -188.255 Base-Backbone interact. energy: 0.865 local terms energy: -234.098206 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -42.249 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -593.089392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089392 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -168.982 Base-Backbone interact. energy: -2.518 local terms energy: -214.090962 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -23.752 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -301.489437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.489437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.489437 (E_RNA) where: Base-Base interactions energy: -151.853 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.240 local terms energy: -149.396266 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -339.360452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.360452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.360452 (E_RNA) where: Base-Base interactions energy: -161.572 where: short stacking energy: -91.013 Base-Backbone interact. energy: 2.625 local terms energy: -180.413967 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1005.247441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.247441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.247441 (E_RNA) where: Base-Base interactions energy: -703.890 where: short stacking energy: -306.354 Base-Backbone interact. energy: -1.683 local terms energy: -299.674880 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -94.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -976.901074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.901074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.901074 (E_RNA) where: Base-Base interactions energy: -674.315 where: short stacking energy: -296.041 Base-Backbone interact. energy: -2.515 local terms energy: -300.071069 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -82.133 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: 168 Temperature: 1.000000 Total energy: -959.783149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.783149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.783149 (E_RNA) where: Base-Base interactions energy: -681.308 where: short stacking energy: -275.914 Base-Backbone interact. energy: -1.470 local terms energy: -277.005533 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -76.883 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: 168 Temperature: 1.050000 Total energy: -892.564112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.564112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.564112 (E_RNA) where: Base-Base interactions energy: -633.628 where: short stacking energy: -274.276 Base-Backbone interact. energy: -0.639 local terms energy: -258.296901 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -71.125 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -809.379738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.379738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.379738 (E_RNA) where: Base-Base interactions energy: -559.856 where: short stacking energy: -256.881 Base-Backbone interact. energy: -1.662 local terms energy: -247.861938 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -76.927 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: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -782.709217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.709217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.709217 (E_RNA) where: Base-Base interactions energy: -544.338 where: short stacking energy: -250.971 Base-Backbone interact. energy: -0.542 local terms energy: -237.829434 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -63.580 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -668.201008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.201008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.201008 (E_RNA) where: Base-Base interactions energy: -472.796 where: short stacking energy: -199.804 Base-Backbone interact. energy: -1.561 local terms energy: -193.844189 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -560.256149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256149 (E_RNA) where: Base-Base interactions energy: -372.148 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.960 local terms energy: -187.147620 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -391.352253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.352253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.352253 (E_RNA) where: Base-Base interactions energy: -216.033 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.295 local terms energy: -175.023976 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -228.711754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.711754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.711754 (E_RNA) where: Base-Base interactions energy: -74.971 where: short stacking energy: -74.695 Base-Backbone interact. energy: -1.504 local terms energy: -152.236587 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1009.878525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.878525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.878525 (E_RNA) where: Base-Base interactions energy: -691.793 where: short stacking energy: -301.906 Base-Backbone interact. energy: -1.594 local terms energy: -316.491379 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -87.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -978.290856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.290856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.290856 (E_RNA) where: Base-Base interactions energy: -675.348 where: short stacking energy: -301.610 Base-Backbone interact. energy: -0.924 local terms energy: -302.019519 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -85.352 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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -952.258142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.258142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.258142 (E_RNA) where: Base-Base interactions energy: -668.965 where: short stacking energy: -269.733 Base-Backbone interact. energy: -2.034 local terms energy: -281.258230 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -80.105 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -912.631294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.631294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.631294 (E_RNA) where: Base-Base interactions energy: -629.634 where: short stacking energy: -274.775 Base-Backbone interact. energy: -0.933 local terms energy: -282.063493 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -79.238 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -808.853205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.853205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.853205 (E_RNA) where: Base-Base interactions energy: -561.351 where: short stacking energy: -242.310 Base-Backbone interact. energy: 1.001 local terms energy: -248.503342 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -66.573 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -767.661174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.661174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.661174 (E_RNA) where: Base-Base interactions energy: -520.759 where: short stacking energy: -233.491 Base-Backbone interact. energy: -1.308 local terms energy: -245.593449 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -668.206072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.206072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.206072 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -185.630 Base-Backbone interact. energy: 0.573 local terms energy: -237.012666 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -603.855242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855242 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -172.173 Base-Backbone interact. energy: -1.315 local terms energy: -214.767338 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -344.592893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.592893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.592893 (E_RNA) where: Base-Base interactions energy: -162.952 where: short stacking energy: -113.378 Base-Backbone interact. energy: -1.721 local terms energy: -179.919648 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -12.311 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -264.598543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.598543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.598543 (E_RNA) where: Base-Base interactions energy: -100.551 where: short stacking energy: -87.255 Base-Backbone interact. energy: 1.055 local terms energy: -165.101815 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: 7.397 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: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -987.691038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.691038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.691038 (E_RNA) where: Base-Base interactions energy: -699.607 where: short stacking energy: -319.068 Base-Backbone interact. energy: -0.036 local terms energy: -288.047531 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -89.100 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1007.120776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.120776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.120776 (E_RNA) where: Base-Base interactions energy: -694.317 where: short stacking energy: -303.487 Base-Backbone interact. energy: -2.052 local terms energy: -310.752060 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -962.064621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.064621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.064621 (E_RNA) where: Base-Base interactions energy: -688.665 where: short stacking energy: -292.205 Base-Backbone interact. energy: -3.061 local terms energy: -270.338816 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -875.938852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.938852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.938852 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -243.258 Base-Backbone interact. energy: 1.517 local terms energy: -281.210487 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -797.674461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.674461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.674461 (E_RNA) where: Base-Base interactions energy: -544.373 where: short stacking energy: -230.847 Base-Backbone interact. energy: -0.691 local terms energy: -252.611062 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -731.256631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.256631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.256631 (E_RNA) where: Base-Base interactions energy: -489.260 where: short stacking energy: -226.021 Base-Backbone interact. energy: -1.343 local terms energy: -240.654443 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -644.141982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.141982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.141982 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -194.251 Base-Backbone interact. energy: 0.315 local terms energy: -207.559098 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -581.600017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600017 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -144.079 Base-Backbone interact. energy: 2.030 local terms energy: -216.787612 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -41.210 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -332.496067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.496067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.496067 (E_RNA) where: Base-Base interactions energy: -158.716 where: short stacking energy: -106.694 Base-Backbone interact. energy: -1.456 local terms energy: -172.323968 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -12.036 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -266.295089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.295089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.295089 (E_RNA) where: Base-Base interactions energy: -110.285 where: short stacking energy: -80.291 Base-Backbone interact. energy: 0.302 local terms energy: -156.311382 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1005.160300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.160300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.160300 (E_RNA) where: Base-Base interactions energy: -687.129 where: short stacking energy: -305.746 Base-Backbone interact. energy: -0.800 local terms energy: -317.231910 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -89.165 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -977.688915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.688915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.688915 (E_RNA) where: Base-Base interactions energy: -689.621 where: short stacking energy: -284.305 Base-Backbone interact. energy: -2.211 local terms energy: -285.856964 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -931.513749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.513749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.513749 (E_RNA) where: Base-Base interactions energy: -649.885 where: short stacking energy: -267.844 Base-Backbone interact. energy: -2.886 local terms energy: -278.742459 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -847.006157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.006157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.006157 (E_RNA) where: Base-Base interactions energy: -570.935 where: short stacking energy: -245.431 Base-Backbone interact. energy: 0.056 local terms energy: -276.127374 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -69.534 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -882.497896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.497896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.497896 (E_RNA) where: Base-Base interactions energy: -604.200 where: short stacking energy: -257.620 Base-Backbone interact. energy: -0.360 local terms energy: -277.937957 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -785.327800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.327800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.327800 (E_RNA) where: Base-Base interactions energy: -536.540 where: short stacking energy: -246.564 Base-Backbone interact. energy: -0.887 local terms energy: -247.900274 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -661.833396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.833396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.833396 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -193.290 Base-Backbone interact. energy: -3.440 local terms energy: -230.149907 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -613.434591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.434591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.434591 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -177.526 Base-Backbone interact. energy: -1.483 local terms energy: -227.733126 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -345.202766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.202766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.202766 (E_RNA) where: Base-Base interactions energy: -157.138 where: short stacking energy: -122.063 Base-Backbone interact. energy: -1.551 local terms energy: -186.513679 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -249.486522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.486522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.486522 (E_RNA) where: Base-Base interactions energy: -98.175 where: short stacking energy: -84.030 Base-Backbone interact. energy: -1.948 local terms energy: -149.363676 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: 7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1008.483726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.483726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.483726 (E_RNA) where: Base-Base interactions energy: -705.279 where: short stacking energy: -303.568 Base-Backbone interact. energy: -1.887 local terms energy: -301.318163 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -84.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -978.714109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.714109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.714109 (E_RNA) where: Base-Base interactions energy: -688.642 where: short stacking energy: -297.709 Base-Backbone interact. energy: -0.336 local terms energy: -289.736717 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -66.185 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -943.432465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.432465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.432465 (E_RNA) where: Base-Base interactions energy: -660.439 where: short stacking energy: -269.857 Base-Backbone interact. energy: -2.896 local terms energy: -280.098097 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -837.795356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.795356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.795356 (E_RNA) where: Base-Base interactions energy: -562.033 where: short stacking energy: -264.231 Base-Backbone interact. energy: -0.838 local terms energy: -274.924523 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -67.609 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -863.190107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.190107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.190107 (E_RNA) where: Base-Base interactions energy: -607.243 where: short stacking energy: -253.145 Base-Backbone interact. energy: 0.330 local terms energy: -256.277398 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -68.451 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -791.946084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.946084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.946084 (E_RNA) where: Base-Base interactions energy: -534.237 where: short stacking energy: -248.640 Base-Backbone interact. energy: -0.738 local terms energy: -256.970543 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -71.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -672.379011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.379011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.379011 (E_RNA) where: Base-Base interactions energy: -452.826 where: short stacking energy: -205.264 Base-Backbone interact. energy: -0.836 local terms energy: -218.717549 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -611.956871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.956871 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -180.980 Base-Backbone interact. energy: -1.588 local terms energy: -214.807449 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -33.623 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -363.610171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.610171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.610171 (E_RNA) where: Base-Base interactions energy: -176.998 where: short stacking energy: -130.500 Base-Backbone interact. energy: -1.046 local terms energy: -185.565352 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -15.231 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -253.539113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.539113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.539113 (E_RNA) where: Base-Base interactions energy: -96.562 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.874 local terms energy: -156.103097 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -27.915 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -993.259043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.259043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.259043 (E_RNA) where: Base-Base interactions energy: -705.016 where: short stacking energy: -305.685 Base-Backbone interact. energy: 0.509 local terms energy: -288.751794 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -77.723 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1003.227815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.227815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.227815 (E_RNA) where: Base-Base interactions energy: -696.377 where: short stacking energy: -304.556 Base-Backbone interact. energy: -1.301 local terms energy: -305.550167 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -91.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -951.513022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.513022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.513022 (E_RNA) where: Base-Base interactions energy: -676.914 where: short stacking energy: -262.105 Base-Backbone interact. energy: -2.748 local terms energy: -271.851843 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -79.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -910.857833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.857833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.857833 (E_RNA) where: Base-Base interactions energy: -633.146 where: short stacking energy: -273.688 Base-Backbone interact. energy: -0.434 local terms energy: -277.278688 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -810.045273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.045273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.045273 (E_RNA) where: Base-Base interactions energy: -527.810 where: short stacking energy: -259.642 Base-Backbone interact. energy: -0.398 local terms energy: -281.836761 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -75.351 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -786.799467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.799467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.799467 (E_RNA) where: Base-Base interactions energy: -544.408 where: short stacking energy: -242.831 Base-Backbone interact. energy: -1.242 local terms energy: -241.150176 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -674.844100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.844100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.844100 (E_RNA) where: Base-Base interactions energy: -448.317 where: short stacking energy: -222.047 Base-Backbone interact. energy: 1.333 local terms energy: -227.860015 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -661.271641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.271641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.271641 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -199.641 Base-Backbone interact. energy: -0.636 local terms energy: -234.793404 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -53.701 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -371.674909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.674909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.674909 (E_RNA) where: Base-Base interactions energy: -195.493 where: short stacking energy: -113.872 Base-Backbone interact. energy: 1.225 local terms energy: -177.406534 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -249.965710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.965710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.965710 (E_RNA) where: Base-Base interactions energy: -90.791 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.926 local terms energy: -158.249599 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -24.458 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -985.143087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.143087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.143087 (E_RNA) where: Base-Base interactions energy: -696.953 where: short stacking energy: -293.048 Base-Backbone interact. energy: 0.459 local terms energy: -288.649185 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -80.443 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -998.333297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.333297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.333297 (E_RNA) where: Base-Base interactions energy: -692.262 where: short stacking energy: -294.043 Base-Backbone interact. energy: 0.546 local terms energy: -306.617499 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -88.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -914.166277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.166277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.166277 (E_RNA) where: Base-Base interactions energy: -634.173 where: short stacking energy: -271.884 Base-Backbone interact. energy: -2.092 local terms energy: -277.901238 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -943.971475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.971475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.971475 (E_RNA) where: Base-Base interactions energy: -656.004 where: short stacking energy: -263.871 Base-Backbone interact. energy: -1.353 local terms energy: -286.614442 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -833.574676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.574676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.574676 (E_RNA) where: Base-Base interactions energy: -559.529 where: short stacking energy: -254.866 Base-Backbone interact. energy: -2.259 local terms energy: -271.787336 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -771.832717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.832717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.832717 (E_RNA) where: Base-Base interactions energy: -505.943 where: short stacking energy: -213.521 Base-Backbone interact. energy: 0.248 local terms energy: -266.137606 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -64.203 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -669.326060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.326060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.326060 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -206.222 Base-Backbone interact. energy: 0.151 local terms energy: -225.659284 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -620.006601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.006601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.006601 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -179.804 Base-Backbone interact. energy: -0.746 local terms energy: -219.117994 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -300.286895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.286895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.286895 (E_RNA) where: Base-Base interactions energy: -145.249 where: short stacking energy: -105.897 Base-Backbone interact. energy: 0.371 local terms energy: -155.408818 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -6.919 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -353.837032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.837032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.837032 (E_RNA) where: Base-Base interactions energy: -191.723 where: short stacking energy: -105.420 Base-Backbone interact. energy: -1.113 local terms energy: -161.000666 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1004.123708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.123708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.123708 (E_RNA) where: Base-Base interactions energy: -692.127 where: short stacking energy: -299.527 Base-Backbone interact. energy: -1.380 local terms energy: -310.617091 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -91.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1013.223819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.223819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.223819 (E_RNA) where: Base-Base interactions energy: -713.873 where: short stacking energy: -311.493 Base-Backbone interact. energy: -2.797 local terms energy: -296.553614 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -92.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -939.724306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.724306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.724306 (E_RNA) where: Base-Base interactions energy: -665.683 where: short stacking energy: -281.285 Base-Backbone interact. energy: -1.610 local terms energy: -272.431439 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -75.118 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -920.586509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.586509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.586509 (E_RNA) where: Base-Base interactions energy: -646.477 where: short stacking energy: -271.071 Base-Backbone interact. energy: -2.520 local terms energy: -271.590065 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -807.993423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.993423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.993423 (E_RNA) where: Base-Base interactions energy: -545.474 where: short stacking energy: -256.964 Base-Backbone interact. energy: 2.159 local terms energy: -264.678311 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -770.747455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.747455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.747455 (E_RNA) where: Base-Base interactions energy: -523.146 where: short stacking energy: -241.526 Base-Backbone interact. energy: -0.920 local terms energy: -246.681502 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -669.241131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.241131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.241131 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.221 local terms energy: -241.413570 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -656.698027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.698027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.698027 (E_RNA) where: Base-Base interactions energy: -459.229 where: short stacking energy: -200.581 Base-Backbone interact. energy: -0.573 local terms energy: -196.895751 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -250.026937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.026937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.026937 (E_RNA) where: Base-Base interactions energy: -106.725 where: short stacking energy: -92.062 Base-Backbone interact. energy: 1.018 local terms energy: -144.319876 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: 1.214 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -350.492695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.492695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.492695 (E_RNA) where: Base-Base interactions energy: -170.544 where: short stacking energy: -108.633 Base-Backbone interact. energy: -0.288 local terms energy: -179.661192 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -27.573 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1016.565024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.565024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.565024 (E_RNA) where: Base-Base interactions energy: -708.202 where: short stacking energy: -304.948 Base-Backbone interact. energy: 1.912 local terms energy: -310.274568 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -87.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -980.241907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.241907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.241907 (E_RNA) where: Base-Base interactions energy: -694.518 where: short stacking energy: -300.018 Base-Backbone interact. energy: -1.467 local terms energy: -284.257378 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -943.041787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.041787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.041787 (E_RNA) where: Base-Base interactions energy: -676.443 where: short stacking energy: -275.113 Base-Backbone interact. energy: -0.506 local terms energy: -266.093304 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -75.882 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: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -892.385937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.385937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.385937 (E_RNA) where: Base-Base interactions energy: -627.161 where: short stacking energy: -259.324 Base-Backbone interact. energy: -2.331 local terms energy: -262.894261 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -71.341 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -799.354332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.354332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.354332 (E_RNA) where: Base-Base interactions energy: -545.228 where: short stacking energy: -246.230 Base-Backbone interact. energy: -1.054 local terms energy: -253.072035 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -66.302 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: 176 Temperature: 1.150000 Total energy: -790.906111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.906111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.906111 (E_RNA) where: Base-Base interactions energy: -556.220 where: short stacking energy: -262.764 Base-Backbone interact. energy: -0.317 local terms energy: -234.369170 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -678.078680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.078680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.078680 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -209.043 Base-Backbone interact. energy: 1.536 local terms energy: -235.021666 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -56.614 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -701.055300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.055300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.055300 (E_RNA) where: Base-Base interactions energy: -472.201 where: short stacking energy: -195.384 Base-Backbone interact. energy: -0.708 local terms energy: -228.146200 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -411.814056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.814056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.814056 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.838 local terms energy: -180.651487 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -16.162 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -292.574247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.574247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.574247 (E_RNA) where: Base-Base interactions energy: -142.232 where: short stacking energy: -91.840 Base-Backbone interact. energy: -2.023 local terms energy: -148.318772 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -3.671 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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1029.003134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.003134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.003134 (E_RNA) where: Base-Base interactions energy: -708.791 where: short stacking energy: -304.435 Base-Backbone interact. energy: -0.659 local terms energy: -319.553090 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -94.604 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -973.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.074164 (E_RNA) where: Base-Base interactions energy: -677.670 where: short stacking energy: -284.224 Base-Backbone interact. energy: -0.587 local terms energy: -294.816996 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -949.302631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.302631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.302631 (E_RNA) where: Base-Base interactions energy: -664.766 where: short stacking energy: -283.240 Base-Backbone interact. energy: 5.261 local terms energy: -289.797279 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -911.049135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.049135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.049135 (E_RNA) where: Base-Base interactions energy: -639.198 where: short stacking energy: -277.403 Base-Backbone interact. energy: 0.602 local terms energy: -272.452784 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -74.900 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -809.107654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.107654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.107654 (E_RNA) where: Base-Base interactions energy: -560.583 where: short stacking energy: -241.243 Base-Backbone interact. energy: -4.069 local terms energy: -244.455487 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -838.740110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.740110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.740110 (E_RNA) where: Base-Base interactions energy: -569.547 where: short stacking energy: -257.105 Base-Backbone interact. energy: 0.095 local terms energy: -269.287691 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -677.704426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.704426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.704426 (E_RNA) where: Base-Base interactions energy: -451.980 where: short stacking energy: -212.805 Base-Backbone interact. energy: -1.133 local terms energy: -224.591075 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -34.510 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -656.109255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.109255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.109255 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -201.373 Base-Backbone interact. energy: -1.204 local terms energy: -211.778210 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -51.331 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: 177 Temperature: 1.300000 Total energy: -425.144797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.144797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.144797 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.580 local terms energy: -170.047731 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -306.017175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.017175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.017175 (E_RNA) where: Base-Base interactions energy: -150.719 where: short stacking energy: -93.761 Base-Backbone interact. energy: 0.946 local terms energy: -156.244485 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -1.281 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1000.387997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.387997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.387997 (E_RNA) where: Base-Base interactions energy: -693.800 where: short stacking energy: -289.613 Base-Backbone interact. energy: 0.106 local terms energy: -306.694329 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -86.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -965.720860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.720860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.720860 (E_RNA) where: Base-Base interactions energy: -671.752 where: short stacking energy: -300.602 Base-Backbone interact. energy: -0.156 local terms energy: -293.812507 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -87.058 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -953.404568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.404568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.404568 (E_RNA) where: Base-Base interactions energy: -663.864 where: short stacking energy: -270.422 Base-Backbone interact. energy: -0.976 local terms energy: -288.564172 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -76.908 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -908.515198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.515198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.515198 (E_RNA) where: Base-Base interactions energy: -643.426 where: short stacking energy: -278.481 Base-Backbone interact. energy: -1.053 local terms energy: -264.035360 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -72.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -799.783635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.783635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.783635 (E_RNA) where: Base-Base interactions energy: -549.415 where: short stacking energy: -237.569 Base-Backbone interact. energy: -0.763 local terms energy: -249.606163 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -798.790456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.790456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.790456 (E_RNA) where: Base-Base interactions energy: -542.076 where: short stacking energy: -238.705 Base-Backbone interact. energy: -0.355 local terms energy: -256.359695 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -682.826150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.826150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.826150 (E_RNA) where: Base-Base interactions energy: -452.822 where: short stacking energy: -197.154 Base-Backbone interact. energy: -0.202 local terms energy: -229.801980 where: bonds (distance) C4'-P energy: -61.765 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -24.140 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -630.597030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.597030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.597030 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -194.007 Base-Backbone interact. energy: 0.029 local terms energy: -213.063312 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -446.129112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.129112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.129112 (E_RNA) where: Base-Base interactions energy: -276.831 where: short stacking energy: -146.201 Base-Backbone interact. energy: 0.189 local terms energy: -169.486962 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -21.510 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -321.597824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.597824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.597824 (E_RNA) where: Base-Base interactions energy: -143.567 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.803 local terms energy: -177.227911 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1023.411355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.411355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.411355 (E_RNA) where: Base-Base interactions energy: -719.696 where: short stacking energy: -304.214 Base-Backbone interact. energy: 0.845 local terms energy: -304.559875 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -91.095 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -987.499324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.499324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.499324 (E_RNA) where: Base-Base interactions energy: -690.106 where: short stacking energy: -288.145 Base-Backbone interact. energy: -1.644 local terms energy: -295.748654 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -80.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -948.427939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.427939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.427939 (E_RNA) where: Base-Base interactions energy: -660.834 where: short stacking energy: -291.569 Base-Backbone interact. energy: -0.077 local terms energy: -287.517511 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -833.460328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.460328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.460328 (E_RNA) where: Base-Base interactions energy: -581.397 where: short stacking energy: -251.533 Base-Backbone interact. energy: -1.254 local terms energy: -250.809138 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -66.541 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -881.442950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.442950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.442950 (E_RNA) where: Base-Base interactions energy: -600.265 where: short stacking energy: -264.541 Base-Backbone interact. energy: -0.973 local terms energy: -280.205807 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -69.954 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -776.739322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.739322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.739322 (E_RNA) where: Base-Base interactions energy: -534.417 where: short stacking energy: -231.839 Base-Backbone interact. energy: 0.188 local terms energy: -242.510530 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -687.086892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.086892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.086892 (E_RNA) where: Base-Base interactions energy: -449.915 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.765 local terms energy: -236.407363 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -44.033 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -620.147369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.147369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.147369 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -188.801 Base-Backbone interact. energy: -1.128 local terms energy: -216.286616 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -52.790 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -459.242774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.242774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.242774 (E_RNA) where: Base-Base interactions energy: -267.170 where: short stacking energy: -150.406 Base-Backbone interact. energy: -1.056 local terms energy: -191.016776 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -356.701710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.701710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.701710 (E_RNA) where: Base-Base interactions energy: -182.757 where: short stacking energy: -106.411 Base-Backbone interact. energy: 0.931 local terms energy: -174.876189 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -5.340 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1015.513583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.513583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.513583 (E_RNA) where: Base-Base interactions energy: -713.583 where: short stacking energy: -301.152 Base-Backbone interact. energy: -2.386 local terms energy: -299.544465 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -90.852 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -964.389397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.389397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.389397 (E_RNA) where: Base-Base interactions energy: -665.035 where: short stacking energy: -284.442 Base-Backbone interact. energy: -1.554 local terms energy: -297.800159 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -943.676639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.676639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.676639 (E_RNA) where: Base-Base interactions energy: -655.270 where: short stacking energy: -284.197 Base-Backbone interact. energy: -0.754 local terms energy: -287.652745 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -89.178 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -862.837874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.837874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.837874 (E_RNA) where: Base-Base interactions energy: -609.689 where: short stacking energy: -268.673 Base-Backbone interact. energy: -0.445 local terms energy: -252.703587 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -75.869 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -875.048910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.048910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.048910 (E_RNA) where: Base-Base interactions energy: -603.935 where: short stacking energy: -237.169 Base-Backbone interact. energy: -1.154 local terms energy: -269.960312 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -776.162362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.162362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.162362 (E_RNA) where: Base-Base interactions energy: -520.555 where: short stacking energy: -240.841 Base-Backbone interact. energy: -1.453 local terms energy: -254.154083 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -704.662651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.662651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.662651 (E_RNA) where: Base-Base interactions energy: -475.492 where: short stacking energy: -192.577 Base-Backbone interact. energy: -0.326 local terms energy: -228.843903 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -651.782821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.782821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.782821 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -202.119 Base-Backbone interact. energy: -0.252 local terms energy: -234.433937 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -32.238 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: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -423.688152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.688152 (E_RNA) where: Base-Base interactions energy: -246.101 where: short stacking energy: -142.093 Base-Backbone interact. energy: 0.010 local terms energy: -177.597730 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -251.029474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.029474 (E_RNA) where: Base-Base interactions energy: -112.646 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.720 local terms energy: -137.663625 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -2.776 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1003.427302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.427302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.427302 (E_RNA) where: Base-Base interactions energy: -702.140 where: short stacking energy: -307.735 Base-Backbone interact. energy: -0.458 local terms energy: -300.829380 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -87.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -971.771348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.771348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.771348 (E_RNA) where: Base-Base interactions energy: -675.345 where: short stacking energy: -282.015 Base-Backbone interact. energy: -1.234 local terms energy: -295.192780 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -65.706 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -89.330 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -939.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.311240 (E_RNA) where: Base-Base interactions energy: -670.730 where: short stacking energy: -260.488 Base-Backbone interact. energy: -0.760 local terms energy: -267.820656 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -908.257563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.257563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.257563 (E_RNA) where: Base-Base interactions energy: -637.482 where: short stacking energy: -267.678 Base-Backbone interact. energy: -3.702 local terms energy: -267.073151 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -71.281 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -807.203664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.203664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.203664 (E_RNA) where: Base-Base interactions energy: -552.435 where: short stacking energy: -246.992 Base-Backbone interact. energy: 3.042 local terms energy: -257.810912 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -748.818728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.818728 (E_RNA) where: Base-Base interactions energy: -503.030 where: short stacking energy: -228.387 Base-Backbone interact. energy: -0.661 local terms energy: -245.128171 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -679.167670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.167670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.167670 (E_RNA) where: Base-Base interactions energy: -458.574 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.799 local terms energy: -219.794645 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -30.033 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -657.870963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.870963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.870963 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -186.594 Base-Backbone interact. energy: 1.693 local terms energy: -245.908042 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -55.714 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: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -437.226341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.226341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.226341 (E_RNA) where: Base-Base interactions energy: -235.903 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.449 local terms energy: -200.874212 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -32.390 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -243.624228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624228 (E_RNA) where: Base-Base interactions energy: -103.918 where: short stacking energy: -79.095 Base-Backbone interact. energy: 3.411 local terms energy: -143.117610 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: 8.043 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1016.752483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.752483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.752483 (E_RNA) where: Base-Base interactions energy: -703.423 where: short stacking energy: -298.091 Base-Backbone interact. energy: 1.363 local terms energy: -314.692619 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -95.701 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -977.693485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.693485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.693485 (E_RNA) where: Base-Base interactions energy: -677.214 where: short stacking energy: -300.470 Base-Backbone interact. energy: -1.752 local terms energy: -298.727716 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -59.959 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -84.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -928.897169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.897169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.897169 (E_RNA) where: Base-Base interactions energy: -651.020 where: short stacking energy: -275.664 Base-Backbone interact. energy: 1.563 local terms energy: -279.439696 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -914.139366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.139366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.139366 (E_RNA) where: Base-Base interactions energy: -638.325 where: short stacking energy: -277.093 Base-Backbone interact. energy: -0.729 local terms energy: -275.084944 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -805.905394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.905394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.905394 (E_RNA) where: Base-Base interactions energy: -551.344 where: short stacking energy: -249.880 Base-Backbone interact. energy: -0.196 local terms energy: -254.365603 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -750.910862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.910862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.910862 (E_RNA) where: Base-Base interactions energy: -507.364 where: short stacking energy: -232.227 Base-Backbone interact. energy: -0.690 local terms energy: -242.856098 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -712.555225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.555225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.555225 (E_RNA) where: Base-Base interactions energy: -465.390 where: short stacking energy: -197.348 Base-Backbone interact. energy: -1.711 local terms energy: -245.454254 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -48.341 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -617.061999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.061999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061999 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -189.570 Base-Backbone interact. energy: 2.174 local terms energy: -214.606149 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -482.470327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.470327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470327 (E_RNA) where: Base-Base interactions energy: -294.386 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.608 local terms energy: -187.476344 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -279.762509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.762509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.762509 (E_RNA) where: Base-Base interactions energy: -109.851 where: short stacking energy: -91.657 Base-Backbone interact. energy: -0.493 local terms energy: -169.418404 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1000.212455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.212455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.212455 (E_RNA) where: Base-Base interactions energy: -698.865 where: short stacking energy: -299.455 Base-Backbone interact. energy: -0.893 local terms energy: -300.454664 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -86.952 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -973.320437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.320437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.320437 (E_RNA) where: Base-Base interactions energy: -673.597 where: short stacking energy: -303.681 Base-Backbone interact. energy: 0.364 local terms energy: -300.087751 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -88.573 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: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -935.338292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.338292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.338292 (E_RNA) where: Base-Base interactions energy: -658.710 where: short stacking energy: -279.474 Base-Backbone interact. energy: -4.375 local terms energy: -272.253422 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -901.581992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.581992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.581992 (E_RNA) where: Base-Base interactions energy: -621.655 where: short stacking energy: -255.677 Base-Backbone interact. energy: -1.231 local terms energy: -278.696296 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -77.342 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -819.560882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.560882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.560882 (E_RNA) where: Base-Base interactions energy: -556.384 where: short stacking energy: -264.802 Base-Backbone interact. energy: -0.050 local terms energy: -263.127196 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -74.883 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -746.831388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.831388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.831388 (E_RNA) where: Base-Base interactions energy: -511.888 where: short stacking energy: -225.611 Base-Backbone interact. energy: -1.317 local terms energy: -233.626485 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -680.619168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.619168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.619168 (E_RNA) where: Base-Base interactions energy: -462.375 where: short stacking energy: -215.992 Base-Backbone interact. energy: -2.258 local terms energy: -215.986354 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -635.708236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.708236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.708236 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -212.765 Base-Backbone interact. energy: -1.635 local terms energy: -208.188627 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.869 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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -444.914498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.914498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.914498 (E_RNA) where: Base-Base interactions energy: -268.099 where: short stacking energy: -127.494 Base-Backbone interact. energy: 4.373 local terms energy: -181.188760 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -21.499 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -272.858062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.858062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.858062 (E_RNA) where: Base-Base interactions energy: -151.422 where: short stacking energy: -88.078 Base-Backbone interact. energy: 4.804 local terms energy: -126.240159 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: 12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1007.774932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.774932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.774932 (E_RNA) where: Base-Base interactions energy: -691.414 where: short stacking energy: -293.703 Base-Backbone interact. energy: -1.202 local terms energy: -315.159182 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -85.193 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -969.489829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.489829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.489829 (E_RNA) where: Base-Base interactions energy: -672.336 where: short stacking energy: -294.854 Base-Backbone interact. energy: -0.771 local terms energy: -296.383465 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -89.692 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -926.257833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.257833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.257833 (E_RNA) where: Base-Base interactions energy: -648.398 where: short stacking energy: -279.482 Base-Backbone interact. energy: -2.918 local terms energy: -274.942178 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -67.705 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -913.059018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.059018 (E_RNA) where: Base-Base interactions energy: -642.355 where: short stacking energy: -255.180 Base-Backbone interact. energy: -1.458 local terms energy: -269.246329 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -792.054670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.054670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.054670 (E_RNA) where: Base-Base interactions energy: -542.691 where: short stacking energy: -261.340 Base-Backbone interact. energy: -1.854 local terms energy: -247.510320 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -768.449023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.449023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.449023 (E_RNA) where: Base-Base interactions energy: -537.280 where: short stacking energy: -232.316 Base-Backbone interact. energy: -0.930 local terms energy: -230.239629 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -676.279230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.279230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.279230 (E_RNA) where: Base-Base interactions energy: -460.175 where: short stacking energy: -207.853 Base-Backbone interact. energy: -0.380 local terms energy: -215.724005 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -40.110 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -701.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.405812 (E_RNA) where: Base-Base interactions energy: -465.230 where: short stacking energy: -201.660 Base-Backbone interact. energy: -1.766 local terms energy: -234.410422 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -52.721 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -486.364984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.364984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364984 (E_RNA) where: Base-Base interactions energy: -300.553 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.816 local terms energy: -184.995973 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -233.929674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.929674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.929674 (E_RNA) where: Base-Base interactions energy: -79.129 where: short stacking energy: -65.051 Base-Backbone interact. energy: 1.326 local terms energy: -156.126710 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: 6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1002.988803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.988803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.988803 (E_RNA) where: Base-Base interactions energy: -699.928 where: short stacking energy: -291.998 Base-Backbone interact. energy: -1.604 local terms energy: -301.456639 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -86.325 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -969.707290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.707290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.707290 (E_RNA) where: Base-Base interactions energy: -680.120 where: short stacking energy: -293.687 Base-Backbone interact. energy: 1.458 local terms energy: -291.045287 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -942.837780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.837780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.837780 (E_RNA) where: Base-Base interactions energy: -675.440 where: short stacking energy: -267.339 Base-Backbone interact. energy: 0.072 local terms energy: -267.470384 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -921.484315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.484315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.484315 (E_RNA) where: Base-Base interactions energy: -655.894 where: short stacking energy: -282.992 Base-Backbone interact. energy: 0.521 local terms energy: -266.110866 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -773.274749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.274749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.274749 (E_RNA) where: Base-Base interactions energy: -530.752 where: short stacking energy: -228.693 Base-Backbone interact. energy: -1.221 local terms energy: -241.302163 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -777.312399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.312399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.312399 (E_RNA) where: Base-Base interactions energy: -529.374 where: short stacking energy: -255.007 Base-Backbone interact. energy: -0.022 local terms energy: -247.917332 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -73.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -676.460993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.460993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.460993 (E_RNA) where: Base-Base interactions energy: -453.380 where: short stacking energy: -232.592 Base-Backbone interact. energy: -1.072 local terms energy: -222.009825 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -692.196304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.196304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.196304 (E_RNA) where: Base-Base interactions energy: -468.074 where: short stacking energy: -217.731 Base-Backbone interact. energy: -1.130 local terms energy: -222.991475 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -529.734278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734278 (E_RNA) where: Base-Base interactions energy: -336.406 where: short stacking energy: -161.591 Base-Backbone interact. energy: 1.986 local terms energy: -195.314826 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -25.878 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -253.337512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.337512 (E_RNA) where: Base-Base interactions energy: -97.869 where: short stacking energy: -88.248 Base-Backbone interact. energy: 0.464 local terms energy: -155.931893 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1018.074508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.074508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.074508 (E_RNA) where: Base-Base interactions energy: -696.206 where: short stacking energy: -300.378 Base-Backbone interact. energy: -1.989 local terms energy: -319.879577 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -90.835 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -972.584435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.584435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.584435 (E_RNA) where: Base-Base interactions energy: -664.443 where: short stacking energy: -294.048 Base-Backbone interact. energy: -1.177 local terms energy: -306.964744 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -87.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -936.312566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.312566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.312566 (E_RNA) where: Base-Base interactions energy: -656.017 where: short stacking energy: -276.473 Base-Backbone interact. energy: -1.358 local terms energy: -278.937458 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -79.780 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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -890.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.321470 (E_RNA) where: Base-Base interactions energy: -609.509 where: short stacking energy: -259.618 Base-Backbone interact. energy: -0.072 local terms energy: -280.740656 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -802.405930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.405930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.405930 (E_RNA) where: Base-Base interactions energy: -537.633 where: short stacking energy: -230.236 Base-Backbone interact. energy: -1.801 local terms energy: -262.972731 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -753.218507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.218507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.218507 (E_RNA) where: Base-Base interactions energy: -501.173 where: short stacking energy: -217.506 Base-Backbone interact. energy: -1.505 local terms energy: -250.541055 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -61.470 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: 186 Temperature: 1.200000 Total energy: -669.880487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.880487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.880487 (E_RNA) where: Base-Base interactions energy: -459.427 where: short stacking energy: -213.325 Base-Backbone interact. energy: -2.261 local terms energy: -208.192657 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -645.004072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004072 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -208.568 Base-Backbone interact. energy: 2.390 local terms energy: -214.607454 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -519.965150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965150 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.066 local terms energy: -204.902099 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -31.302 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -240.612131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.612131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.612131 (E_RNA) where: Base-Base interactions energy: -110.264 where: short stacking energy: -86.452 Base-Backbone interact. energy: -1.605 local terms energy: -128.742716 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: 3.485 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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1011.209178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.209178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.209178 (E_RNA) where: Base-Base interactions energy: -698.066 where: short stacking energy: -295.198 Base-Backbone interact. energy: -1.132 local terms energy: -312.010574 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -94.246 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -973.456906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.456906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.456906 (E_RNA) where: Base-Base interactions energy: -666.919 where: short stacking energy: -283.178 Base-Backbone interact. energy: -1.248 local terms energy: -305.290542 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -76.401 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -941.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.800422 (E_RNA) where: Base-Base interactions energy: -656.418 where: short stacking energy: -286.732 Base-Backbone interact. energy: 1.398 local terms energy: -286.780360 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -75.149 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -892.786338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.786338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.786338 (E_RNA) where: Base-Base interactions energy: -623.641 where: short stacking energy: -276.463 Base-Backbone interact. energy: 0.178 local terms energy: -269.323404 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -802.766883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.766883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.766883 (E_RNA) where: Base-Base interactions energy: -537.459 where: short stacking energy: -231.189 Base-Backbone interact. energy: -1.027 local terms energy: -264.280832 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -792.100008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.100008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.100008 (E_RNA) where: Base-Base interactions energy: -545.354 where: short stacking energy: -253.418 Base-Backbone interact. energy: -0.912 local terms energy: -245.834852 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -659.422544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.422544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.422544 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -203.883 Base-Backbone interact. energy: -1.523 local terms energy: -212.626734 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -39.553 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -643.466542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.466542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.466542 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -196.485 Base-Backbone interact. energy: -1.219 local terms energy: -216.926009 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -522.509089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.509089 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -162.051 Base-Backbone interact. energy: 2.399 local terms energy: -207.289797 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -264.897269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.897269 (E_RNA) where: Base-Base interactions energy: -123.762 where: short stacking energy: -94.756 Base-Backbone interact. energy: -0.088 local terms energy: -141.047791 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: 5.827 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1016.529539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.529539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.529539 (E_RNA) where: Base-Base interactions energy: -709.435 where: short stacking energy: -312.557 Base-Backbone interact. energy: -0.587 local terms energy: -306.506964 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -94.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -968.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.484918 (E_RNA) where: Base-Base interactions energy: -680.079 where: short stacking energy: -297.712 Base-Backbone interact. energy: -0.261 local terms energy: -288.145058 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -90.011 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: 188 Temperature: 1.000000 Total energy: -947.290531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.290531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.290531 (E_RNA) where: Base-Base interactions energy: -664.157 where: short stacking energy: -286.926 Base-Backbone interact. energy: 4.492 local terms energy: -287.625871 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -77.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -898.903737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.903737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.903737 (E_RNA) where: Base-Base interactions energy: -614.866 where: short stacking energy: -263.826 Base-Backbone interact. energy: -0.118 local terms energy: -283.920249 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -824.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.493207 (E_RNA) where: Base-Base interactions energy: -549.496 where: short stacking energy: -241.532 Base-Backbone interact. energy: -0.272 local terms energy: -274.725189 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -791.028972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.028972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.028972 (E_RNA) where: Base-Base interactions energy: -529.008 where: short stacking energy: -234.324 Base-Backbone interact. energy: -1.522 local terms energy: -260.498752 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -67.218 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -642.423027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.423027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.423027 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -209.802 Base-Backbone interact. energy: -1.546 local terms energy: -214.044461 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -41.774 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -620.114397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.114397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.114397 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -182.395 Base-Backbone interact. energy: -1.349 local terms energy: -197.837451 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -489.748480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748480 (E_RNA) where: Base-Base interactions energy: -305.243 where: short stacking energy: -143.969 Base-Backbone interact. energy: -1.425 local terms energy: -183.081177 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -251.520486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.520486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.520486 (E_RNA) where: Base-Base interactions energy: -100.697 where: short stacking energy: -64.386 Base-Backbone interact. energy: -0.906 local terms energy: -149.918317 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: 11.340 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1007.090477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.090477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.090477 (E_RNA) where: Base-Base interactions energy: -701.065 where: short stacking energy: -307.059 Base-Backbone interact. energy: -0.433 local terms energy: -305.592901 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -90.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -976.913407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.913407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.913407 (E_RNA) where: Base-Base interactions energy: -671.051 where: short stacking energy: -302.500 Base-Backbone interact. energy: 0.691 local terms energy: -306.553264 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -88.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -936.976082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.976082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.976082 (E_RNA) where: Base-Base interactions energy: -656.381 where: short stacking energy: -281.854 Base-Backbone interact. energy: -1.354 local terms energy: -279.240978 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -82.575 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -902.993053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.993053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.993053 (E_RNA) where: Base-Base interactions energy: -628.018 where: short stacking energy: -264.890 Base-Backbone interact. energy: -1.289 local terms energy: -273.685875 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -72.875 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -824.987560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.987560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.987560 (E_RNA) where: Base-Base interactions energy: -543.990 where: short stacking energy: -245.691 Base-Backbone interact. energy: -0.824 local terms energy: -280.173992 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -77.859 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -798.566441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.566441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.566441 (E_RNA) where: Base-Base interactions energy: -540.827 where: short stacking energy: -246.662 Base-Backbone interact. energy: -0.696 local terms energy: -257.043722 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -74.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -653.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.589814 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -210.260 Base-Backbone interact. energy: -2.128 local terms energy: -208.018153 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -648.081095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.081095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.081095 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -193.750 Base-Backbone interact. energy: 0.092 local terms energy: -222.272695 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.615 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: 189 Temperature: 1.300000 Total energy: -579.737747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737747 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -166.428 Base-Backbone interact. energy: -2.943 local terms energy: -214.577136 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -302.971209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.971209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.971209 (E_RNA) where: Base-Base interactions energy: -146.800 where: short stacking energy: -95.076 Base-Backbone interact. energy: 0.117 local terms energy: -156.288562 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -0.429 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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1022.701520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.701520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.701520 (E_RNA) where: Base-Base interactions energy: -709.038 where: short stacking energy: -312.548 Base-Backbone interact. energy: 0.059 local terms energy: -313.722011 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -90.462 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -970.873108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.873108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.873108 (E_RNA) where: Base-Base interactions energy: -688.514 where: short stacking energy: -301.050 Base-Backbone interact. energy: -0.931 local terms energy: -281.427896 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -84.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -937.543260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.543260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.543260 (E_RNA) where: Base-Base interactions energy: -663.993 where: short stacking energy: -284.970 Base-Backbone interact. energy: 0.492 local terms energy: -274.042246 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -903.240120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.240120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.240120 (E_RNA) where: Base-Base interactions energy: -632.852 where: short stacking energy: -261.204 Base-Backbone interact. energy: -0.597 local terms energy: -269.790367 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -73.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -840.024429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.024429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.024429 (E_RNA) where: Base-Base interactions energy: -585.681 where: short stacking energy: -260.418 Base-Backbone interact. energy: -2.786 local terms energy: -251.557747 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -69.106 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -788.638700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.638700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.638700 (E_RNA) where: Base-Base interactions energy: -540.733 where: short stacking energy: -246.213 Base-Backbone interact. energy: -1.275 local terms energy: -246.630619 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -68.266 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -646.581662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.581662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.581662 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -200.686 Base-Backbone interact. energy: 1.329 local terms energy: -218.489565 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -44.722 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -602.458611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458611 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -169.208 Base-Backbone interact. energy: 0.397 local terms energy: -201.879869 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -568.961305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961305 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -172.222 Base-Backbone interact. energy: -1.439 local terms energy: -197.588479 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -266.199031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.199031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.199031 (E_RNA) where: Base-Base interactions energy: -93.657 where: short stacking energy: -88.704 Base-Backbone interact. energy: -1.277 local terms energy: -171.264478 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1004.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.367941 (E_RNA) where: Base-Base interactions energy: -699.749 where: short stacking energy: -298.277 Base-Backbone interact. energy: 1.529 local terms energy: -306.148149 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -88.866 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -980.792967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.792967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.792967 (E_RNA) where: Base-Base interactions energy: -679.439 where: short stacking energy: -293.647 Base-Backbone interact. energy: -0.410 local terms energy: -300.943762 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -86.998 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -920.663818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.663818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.663818 (E_RNA) where: Base-Base interactions energy: -637.395 where: short stacking energy: -269.857 Base-Backbone interact. energy: 2.132 local terms energy: -285.400206 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -900.666190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.666190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.666190 (E_RNA) where: Base-Base interactions energy: -640.575 where: short stacking energy: -256.279 Base-Backbone interact. energy: -1.701 local terms energy: -258.389873 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -67.507 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: 191 Temperature: 1.100000 Total energy: -818.193691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.193691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.193691 (E_RNA) where: Base-Base interactions energy: -545.946 where: short stacking energy: -245.143 Base-Backbone interact. energy: -0.575 local terms energy: -271.672031 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -80.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -804.628060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.628060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.628060 (E_RNA) where: Base-Base interactions energy: -544.144 where: short stacking energy: -245.009 Base-Backbone interact. energy: -1.230 local terms energy: -259.254399 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -75.153 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -644.411174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.411174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.411174 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -189.771 Base-Backbone interact. energy: -1.925 local terms energy: -223.337284 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -42.252 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -658.355161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.355161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.355161 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -203.423 Base-Backbone interact. energy: -0.644 local terms energy: -237.059661 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -565.138877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138877 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -158.698 Base-Backbone interact. energy: 0.063 local terms energy: -192.477551 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -266.414676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.414676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.414676 (E_RNA) where: Base-Base interactions energy: -109.647 where: short stacking energy: -77.313 Base-Backbone interact. energy: 0.391 local terms energy: -157.157724 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -991.707250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.707250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.707250 (E_RNA) where: Base-Base interactions energy: -683.565 where: short stacking energy: -297.393 Base-Backbone interact. energy: -2.117 local terms energy: -306.024733 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -87.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -971.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.795110 (E_RNA) where: Base-Base interactions energy: -687.659 where: short stacking energy: -277.629 Base-Backbone interact. energy: -1.052 local terms energy: -283.084743 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -81.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -939.665630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.665630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.665630 (E_RNA) where: Base-Base interactions energy: -649.646 where: short stacking energy: -270.008 Base-Backbone interact. energy: -1.897 local terms energy: -288.122386 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -74.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -912.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.725490 (E_RNA) where: Base-Base interactions energy: -638.704 where: short stacking energy: -279.687 Base-Backbone interact. energy: -1.114 local terms energy: -272.907214 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -74.398 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -819.693650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.693650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.693650 (E_RNA) where: Base-Base interactions energy: -557.642 where: short stacking energy: -233.556 Base-Backbone interact. energy: -1.077 local terms energy: -260.974537 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -792.957906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.957906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.957906 (E_RNA) where: Base-Base interactions energy: -542.452 where: short stacking energy: -247.181 Base-Backbone interact. energy: 0.539 local terms energy: -251.045387 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -664.834523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.834523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.834523 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -203.559 Base-Backbone interact. energy: -0.948 local terms energy: -227.448671 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -630.107712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.107712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.107712 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.746 local terms energy: -209.966251 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -591.223946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.223946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223946 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -187.376 Base-Backbone interact. energy: -1.879 local terms energy: -227.793785 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -285.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.150450 (E_RNA) where: Base-Base interactions energy: -147.147 where: short stacking energy: -85.738 Base-Backbone interact. energy: -0.827 local terms energy: -137.176692 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1020.532108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.532108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.532108 (E_RNA) where: Base-Base interactions energy: -707.139 where: short stacking energy: -309.330 Base-Backbone interact. energy: -1.286 local terms energy: -312.106908 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -92.078 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: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -969.451444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.451444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.451444 (E_RNA) where: Base-Base interactions energy: -681.576 where: short stacking energy: -302.461 Base-Backbone interact. energy: 0.311 local terms energy: -288.186174 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -86.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -933.148894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.148894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.148894 (E_RNA) where: Base-Base interactions energy: -656.205 where: short stacking energy: -271.935 Base-Backbone interact. energy: -0.105 local terms energy: -276.838139 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -73.144 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -880.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.008155 (E_RNA) where: Base-Base interactions energy: -602.817 where: short stacking energy: -270.295 Base-Backbone interact. energy: -0.398 local terms energy: -276.793054 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -76.009 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -789.818780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.818780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.818780 (E_RNA) where: Base-Base interactions energy: -543.868 where: short stacking energy: -239.868 Base-Backbone interact. energy: -1.150 local terms energy: -244.800620 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -66.352 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -803.109620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.109620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.109620 (E_RNA) where: Base-Base interactions energy: -548.678 where: short stacking energy: -259.232 Base-Backbone interact. energy: -0.850 local terms energy: -253.581521 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -75.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -660.113640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.113640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.113640 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -192.388 Base-Backbone interact. energy: -3.024 local terms energy: -234.818065 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -29.767 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -658.045390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.045390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.045390 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -182.205 Base-Backbone interact. energy: -0.209 local terms energy: -235.502602 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -505.953014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.953014 (E_RNA) where: Base-Base interactions energy: -308.167 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.615 local terms energy: -197.171694 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -274.534101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534101 (E_RNA) where: Base-Base interactions energy: -106.288 where: short stacking energy: -57.553 Base-Backbone interact. energy: -2.193 local terms energy: -166.053123 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1011.510718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.510718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.510718 (E_RNA) where: Base-Base interactions energy: -711.821 where: short stacking energy: -292.294 Base-Backbone interact. energy: -0.794 local terms energy: -298.895050 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -89.220 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -982.539686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.539686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.539686 (E_RNA) where: Base-Base interactions energy: -693.166 where: short stacking energy: -285.495 Base-Backbone interact. energy: -0.664 local terms energy: -288.709692 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -930.038126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.038126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.038126 (E_RNA) where: Base-Base interactions energy: -656.737 where: short stacking energy: -270.408 Base-Backbone interact. energy: -2.348 local terms energy: -270.953030 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -77.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -866.894503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.894503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.894503 (E_RNA) where: Base-Base interactions energy: -617.656 where: short stacking energy: -241.347 Base-Backbone interact. energy: -1.142 local terms energy: -248.096792 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -66.570 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -840.261638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.261638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.261638 (E_RNA) where: Base-Base interactions energy: -574.412 where: short stacking energy: -232.875 Base-Backbone interact. energy: -1.295 local terms energy: -264.554420 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -792.164315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.164315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.164315 (E_RNA) where: Base-Base interactions energy: -541.409 where: short stacking energy: -232.059 Base-Backbone interact. energy: -0.782 local terms energy: -249.972853 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -676.440382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.440382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.440382 (E_RNA) where: Base-Base interactions energy: -438.619 where: short stacking energy: -188.849 Base-Backbone interact. energy: -1.318 local terms energy: -236.503145 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -666.074694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.074694 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -198.107 Base-Backbone interact. energy: -0.075 local terms energy: -223.964823 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -457.438675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.438675 (E_RNA) where: Base-Base interactions energy: -257.451 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.817 local terms energy: -199.171286 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -249.852162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.852162 (E_RNA) where: Base-Base interactions energy: -112.579 where: short stacking energy: -91.750 Base-Backbone interact. energy: 2.351 local terms energy: -139.625004 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1020.648940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.648940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.648940 (E_RNA) where: Base-Base interactions energy: -708.636 where: short stacking energy: -306.817 Base-Backbone interact. energy: 0.666 local terms energy: -312.678259 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -93.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -961.204076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.204076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.204076 (E_RNA) where: Base-Base interactions energy: -678.501 where: short stacking energy: -287.032 Base-Backbone interact. energy: 0.439 local terms energy: -283.142331 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -966.493708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.493708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.493708 (E_RNA) where: Base-Base interactions energy: -665.558 where: short stacking energy: -296.131 Base-Backbone interact. energy: -0.081 local terms energy: -300.854419 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -889.997699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.997699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.997699 (E_RNA) where: Base-Base interactions energy: -620.923 where: short stacking energy: -256.352 Base-Backbone interact. energy: -1.111 local terms energy: -267.963766 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -822.931089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.931089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.931089 (E_RNA) where: Base-Base interactions energy: -569.384 where: short stacking energy: -250.154 Base-Backbone interact. energy: -0.961 local terms energy: -252.585870 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -68.812 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -810.425760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.425760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.425760 (E_RNA) where: Base-Base interactions energy: -550.728 where: short stacking energy: -244.173 Base-Backbone interact. energy: -3.112 local terms energy: -256.585599 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -671.449413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.449413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.449413 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -204.860 Base-Backbone interact. energy: -0.474 local terms energy: -248.421080 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -53.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -683.014003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.014003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.014003 (E_RNA) where: Base-Base interactions energy: -454.939 where: short stacking energy: -199.512 Base-Backbone interact. energy: 0.245 local terms energy: -228.320538 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -434.891472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.891472 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.630 local terms energy: -193.088558 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -12.106 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -253.554556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.554556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.554556 (E_RNA) where: Base-Base interactions energy: -107.518 where: short stacking energy: -79.448 Base-Backbone interact. energy: 1.112 local terms energy: -147.148257 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1022.174726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.174726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.174726 (E_RNA) where: Base-Base interactions energy: -715.220 where: short stacking energy: -305.144 Base-Backbone interact. energy: -1.137 local terms energy: -305.818088 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -94.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -959.754013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.754013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.754013 (E_RNA) where: Base-Base interactions energy: -676.272 where: short stacking energy: -277.987 Base-Backbone interact. energy: -1.677 local terms energy: -281.805627 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -73.080 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -966.297562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.297562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.297562 (E_RNA) where: Base-Base interactions energy: -670.457 where: short stacking energy: -291.824 Base-Backbone interact. energy: -0.417 local terms energy: -295.423236 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -90.563 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -891.391232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.391232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.391232 (E_RNA) where: Base-Base interactions energy: -617.539 where: short stacking energy: -262.953 Base-Backbone interact. energy: -0.032 local terms energy: -273.819604 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -75.128 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -904.342302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.342302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.342302 (E_RNA) where: Base-Base interactions energy: -629.738 where: short stacking energy: -265.543 Base-Backbone interact. energy: -2.004 local terms energy: -272.600338 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -814.752991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.752991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.752991 (E_RNA) where: Base-Base interactions energy: -572.146 where: short stacking energy: -261.657 Base-Backbone interact. energy: -1.118 local terms energy: -241.489485 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -674.942407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.942407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.942407 (E_RNA) where: Base-Base interactions energy: -452.571 where: short stacking energy: -213.973 Base-Backbone interact. energy: 0.106 local terms energy: -222.477836 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -60.890 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -628.222168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.222168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.222168 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -202.576 Base-Backbone interact. energy: -1.126 local terms energy: -227.202979 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -47.125 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -422.750942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.750942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.750942 (E_RNA) where: Base-Base interactions energy: -250.531 where: short stacking energy: -148.486 Base-Backbone interact. energy: 0.195 local terms energy: -172.415304 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -288.476599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.476599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.476599 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -91.915 Base-Backbone interact. energy: 0.573 local terms energy: -145.267303 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1018.775590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.775590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.775590 (E_RNA) where: Base-Base interactions energy: -716.749 where: short stacking energy: -293.958 Base-Backbone interact. energy: -0.541 local terms energy: -301.485551 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -89.539 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -978.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.532216 (E_RNA) where: Base-Base interactions energy: -667.272 where: short stacking energy: -288.239 Base-Backbone interact. energy: -0.619 local terms energy: -310.641987 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -87.155 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -929.254748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.254748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.254748 (E_RNA) where: Base-Base interactions energy: -645.004 where: short stacking energy: -272.291 Base-Backbone interact. energy: -1.738 local terms energy: -282.512570 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -932.575437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.575437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.575437 (E_RNA) where: Base-Base interactions energy: -652.248 where: short stacking energy: -293.900 Base-Backbone interact. energy: -1.690 local terms energy: -278.637778 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -871.767464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.767464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.767464 (E_RNA) where: Base-Base interactions energy: -608.753 where: short stacking energy: -246.327 Base-Backbone interact. energy: 0.052 local terms energy: -263.066524 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -63.367 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -819.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.966408 (E_RNA) where: Base-Base interactions energy: -565.155 where: short stacking energy: -246.723 Base-Backbone interact. energy: -1.088 local terms energy: -253.723224 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -666.680039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.680039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.680039 (E_RNA) where: Base-Base interactions energy: -462.352 where: short stacking energy: -221.794 Base-Backbone interact. energy: -0.423 local terms energy: -203.904977 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -53.949 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -570.474978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474978 (E_RNA) where: Base-Base interactions energy: -377.043 where: short stacking energy: -161.322 Base-Backbone interact. energy: -1.330 local terms energy: -192.102024 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -433.694785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.694785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.694785 (E_RNA) where: Base-Base interactions energy: -253.253 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.501 local terms energy: -179.940101 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -264.880044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.880044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.880044 (E_RNA) where: Base-Base interactions energy: -112.524 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.895 local terms energy: -151.461409 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -22.141 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1006.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.200446 (E_RNA) where: Base-Base interactions energy: -692.682 where: short stacking energy: -305.771 Base-Backbone interact. energy: -0.069 local terms energy: -313.448864 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -92.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -989.201481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.201481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.201481 (E_RNA) where: Base-Base interactions energy: -678.449 where: short stacking energy: -300.639 Base-Backbone interact. energy: -0.075 local terms energy: -310.676807 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -92.009 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -934.521721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.521721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.521721 (E_RNA) where: Base-Base interactions energy: -656.870 where: short stacking energy: -287.029 Base-Backbone interact. energy: -0.637 local terms energy: -277.015177 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -74.049 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -907.437958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.437958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.437958 (E_RNA) where: Base-Base interactions energy: -628.656 where: short stacking energy: -262.950 Base-Backbone interact. energy: -1.204 local terms energy: -277.578484 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -850.862084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.862084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.862084 (E_RNA) where: Base-Base interactions energy: -573.240 where: short stacking energy: -255.742 Base-Backbone interact. energy: -1.634 local terms energy: -275.988352 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -808.345257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.345257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.345257 (E_RNA) where: Base-Base interactions energy: -556.372 where: short stacking energy: -238.332 Base-Backbone interact. energy: -0.159 local terms energy: -251.814816 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -60.931 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: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -646.881067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.881067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.881067 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -198.400 Base-Backbone interact. energy: -1.363 local terms energy: -213.793174 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -622.426892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.426892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.426892 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -205.974 Base-Backbone interact. energy: -1.946 local terms energy: -209.862899 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -391.209561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.209561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.209561 (E_RNA) where: Base-Base interactions energy: -232.666 where: short stacking energy: -137.930 Base-Backbone interact. energy: 0.266 local terms energy: -158.809043 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -271.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.055877 (E_RNA) where: Base-Base interactions energy: -110.213 where: short stacking energy: -94.164 Base-Backbone interact. energy: 1.548 local terms energy: -162.390788 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -11.450 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1009.732290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.732290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.732290 (E_RNA) where: Base-Base interactions energy: -685.605 where: short stacking energy: -297.897 Base-Backbone interact. energy: -0.743 local terms energy: -323.384088 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -992.454655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.454655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.454655 (E_RNA) where: Base-Base interactions energy: -684.614 where: short stacking energy: -290.333 Base-Backbone interact. energy: -0.316 local terms energy: -307.524709 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -971.658675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.658675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.658675 (E_RNA) where: Base-Base interactions energy: -684.398 where: short stacking energy: -299.494 Base-Backbone interact. energy: 1.958 local terms energy: -289.218058 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -82.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -910.558460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.558460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.558460 (E_RNA) where: Base-Base interactions energy: -633.220 where: short stacking energy: -256.820 Base-Backbone interact. energy: -2.807 local terms energy: -274.530819 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -76.498 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: 199 Temperature: 1.100000 Total energy: -876.085979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.085979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.085979 (E_RNA) where: Base-Base interactions energy: -606.187 where: short stacking energy: -262.071 Base-Backbone interact. energy: -1.683 local terms energy: -268.215668 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -823.212840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.212840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.212840 (E_RNA) where: Base-Base interactions energy: -589.963 where: short stacking energy: -237.531 Base-Backbone interact. energy: -1.771 local terms energy: -231.478039 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -60.999 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -581.783628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783628 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -165.232 Base-Backbone interact. energy: -1.874 local terms energy: -221.506810 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -656.331329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.331329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.331329 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -197.541 Base-Backbone interact. energy: -0.343 local terms energy: -214.389123 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -416.746417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.746417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.746417 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -131.666 Base-Backbone interact. energy: -2.133 local terms energy: -165.079713 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -13.206 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -270.637378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.637378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.637378 (E_RNA) where: Base-Base interactions energy: -115.384 where: short stacking energy: -104.936 Base-Backbone interact. energy: 1.401 local terms energy: -156.654159 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: 2.882 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1022.343940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.343940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.343940 (E_RNA) where: Base-Base interactions energy: -706.814 where: short stacking energy: -323.717 Base-Backbone interact. energy: 0.513 local terms energy: -316.043247 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -98.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -989.167330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.167330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.167330 (E_RNA) where: Base-Base interactions energy: -688.450 where: short stacking energy: -301.929 Base-Backbone interact. energy: -0.517 local terms energy: -300.199915 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -91.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -956.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.243582 (E_RNA) where: Base-Base interactions energy: -670.116 where: short stacking energy: -277.338 Base-Backbone interact. energy: -0.743 local terms energy: -285.384593 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -926.038635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.038635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.038635 (E_RNA) where: Base-Base interactions energy: -647.757 where: short stacking energy: -261.457 Base-Backbone interact. energy: -2.164 local terms energy: -276.118363 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -68.436 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -865.116620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.116620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.116620 (E_RNA) where: Base-Base interactions energy: -588.378 where: short stacking energy: -254.171 Base-Backbone interact. energy: -1.669 local terms energy: -275.070102 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -78.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -829.824372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.824372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.824372 (E_RNA) where: Base-Base interactions energy: -572.939 where: short stacking energy: -248.027 Base-Backbone interact. energy: -1.364 local terms energy: -255.520955 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -697.047380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.047380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.047380 (E_RNA) where: Base-Base interactions energy: -468.898 where: short stacking energy: -212.581 Base-Backbone interact. energy: -2.254 local terms energy: -225.895077 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -62.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -516.997426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.997426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.997426 (E_RNA) where: Base-Base interactions energy: -309.544 where: short stacking energy: -155.810 Base-Backbone interact. energy: 0.785 local terms energy: -208.239306 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -410.859634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.859634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.859634 (E_RNA) where: Base-Base interactions energy: -251.305 where: short stacking energy: -140.783 Base-Backbone interact. energy: 0.277 local terms energy: -159.831166 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -263.999111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.999111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.999111 (E_RNA) where: Base-Base interactions energy: -108.673 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.192 local terms energy: -155.134179 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -2.285 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: 201 Temperature: 0.900000 Total energy: -1018.872848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.872848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.872848 (E_RNA) where: Base-Base interactions energy: -714.167 where: short stacking energy: -315.959 Base-Backbone interact. energy: -1.882 local terms energy: -302.824200 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -94.114 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: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -973.088213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.088213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.088213 (E_RNA) where: Base-Base interactions energy: -678.546 where: short stacking energy: -287.872 Base-Backbone interact. energy: -2.418 local terms energy: -292.124498 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -85.116 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -951.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.377823 (E_RNA) where: Base-Base interactions energy: -675.580 where: short stacking energy: -280.156 Base-Backbone interact. energy: -0.390 local terms energy: -275.407482 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -933.209203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.209203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.209203 (E_RNA) where: Base-Base interactions energy: -657.690 where: short stacking energy: -279.329 Base-Backbone interact. energy: -3.960 local terms energy: -271.559255 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -73.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -864.722144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.722144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.722144 (E_RNA) where: Base-Base interactions energy: -604.292 where: short stacking energy: -264.310 Base-Backbone interact. energy: -0.069 local terms energy: -260.360985 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -821.997102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.997102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.997102 (E_RNA) where: Base-Base interactions energy: -587.281 where: short stacking energy: -249.851 Base-Backbone interact. energy: -1.000 local terms energy: -233.715122 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -709.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.280433 (E_RNA) where: Base-Base interactions energy: -455.157 where: short stacking energy: -205.122 Base-Backbone interact. energy: -1.994 local terms energy: -252.128890 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -524.731152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.731152 (E_RNA) where: Base-Base interactions energy: -340.350 where: short stacking energy: -165.846 Base-Backbone interact. energy: -2.909 local terms energy: -181.471814 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -505.972425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.972425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.972425 (E_RNA) where: Base-Base interactions energy: -309.882 where: short stacking energy: -158.914 Base-Backbone interact. energy: 0.825 local terms energy: -196.915536 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -36.375 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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -290.669871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.669871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.669871 (E_RNA) where: Base-Base interactions energy: -122.514 where: short stacking energy: -78.124 Base-Backbone interact. energy: 1.976 local terms energy: -170.131648 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: 11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1013.761251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.761251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.761251 (E_RNA) where: Base-Base interactions energy: -709.664 where: short stacking energy: -302.598 Base-Backbone interact. energy: 1.026 local terms energy: -305.123600 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -95.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -934.997363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.997363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.997363 (E_RNA) where: Base-Base interactions energy: -650.909 where: short stacking energy: -285.064 Base-Backbone interact. energy: -1.439 local terms energy: -282.649269 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -80.338 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -951.876361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.876361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.876361 (E_RNA) where: Base-Base interactions energy: -666.272 where: short stacking energy: -278.890 Base-Backbone interact. energy: -0.674 local terms energy: -284.930336 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -79.845 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -913.248473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.248473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.248473 (E_RNA) where: Base-Base interactions energy: -650.018 where: short stacking energy: -256.088 Base-Backbone interact. energy: -1.904 local terms energy: -261.326395 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -67.116 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -847.546005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.546005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.546005 (E_RNA) where: Base-Base interactions energy: -574.816 where: short stacking energy: -240.645 Base-Backbone interact. energy: -2.365 local terms energy: -270.364806 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -801.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.581176 (E_RNA) where: Base-Base interactions energy: -567.018 where: short stacking energy: -242.253 Base-Backbone interact. energy: 4.141 local terms energy: -238.703898 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -57.741 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -670.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.289152 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -211.605 Base-Backbone interact. energy: -0.871 local terms energy: -213.205211 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -51.893 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -559.515149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.515149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515149 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -176.752 Base-Backbone interact. energy: -1.137 local terms energy: -188.146388 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -34.700 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -487.227338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.227338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.227338 (E_RNA) where: Base-Base interactions energy: -302.746 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.573 local terms energy: -183.908386 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -275.393290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.393290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.393290 (E_RNA) where: Base-Base interactions energy: -120.754 where: short stacking energy: -83.077 Base-Backbone interact. energy: 3.680 local terms energy: -158.318975 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: 0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1029.681658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.681658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.681658 (E_RNA) where: Base-Base interactions energy: -712.508 where: short stacking energy: -314.285 Base-Backbone interact. energy: -0.854 local terms energy: -316.320111 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -93.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -975.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.014208 (E_RNA) where: Base-Base interactions energy: -674.542 where: short stacking energy: -283.243 Base-Backbone interact. energy: -1.196 local terms energy: -299.276675 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -935.101201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.101201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.101201 (E_RNA) where: Base-Base interactions energy: -645.470 where: short stacking energy: -285.664 Base-Backbone interact. energy: -0.723 local terms energy: -288.908074 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -61.841 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -83.165 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -911.395278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.395278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.395278 (E_RNA) where: Base-Base interactions energy: -650.242 where: short stacking energy: -263.841 Base-Backbone interact. energy: -2.754 local terms energy: -258.399223 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -852.756935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.756935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.756935 (E_RNA) where: Base-Base interactions energy: -569.410 where: short stacking energy: -252.608 Base-Backbone interact. energy: -0.107 local terms energy: -283.240225 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -82.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -800.433604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.433604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.433604 (E_RNA) where: Base-Base interactions energy: -536.310 where: short stacking energy: -240.825 Base-Backbone interact. energy: -1.546 local terms energy: -262.578310 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -663.806566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.806566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.806566 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -213.811 Base-Backbone interact. energy: 0.513 local terms energy: -221.948872 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -564.511030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.511030 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -162.072 Base-Backbone interact. energy: -1.880 local terms energy: -179.971020 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -490.891283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.891283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891283 (E_RNA) where: Base-Base interactions energy: -279.093 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.302 local terms energy: -211.496206 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -248.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.341354 (E_RNA) where: Base-Base interactions energy: -108.115 where: short stacking energy: -99.442 Base-Backbone interact. energy: -1.622 local terms energy: -138.603708 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1023.328678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.328678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.328678 (E_RNA) where: Base-Base interactions energy: -699.000 where: short stacking energy: -307.615 Base-Backbone interact. energy: -2.040 local terms energy: -322.288338 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -92.637 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -976.856580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.856580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.856580 (E_RNA) where: Base-Base interactions energy: -684.412 where: short stacking energy: -293.716 Base-Backbone interact. energy: -0.781 local terms energy: -291.663360 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -913.833799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.833799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.833799 (E_RNA) where: Base-Base interactions energy: -641.287 where: short stacking energy: -278.371 Base-Backbone interact. energy: -1.485 local terms energy: -271.062009 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -73.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -924.206548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.206548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.206548 (E_RNA) where: Base-Base interactions energy: -655.385 where: short stacking energy: -264.042 Base-Backbone interact. energy: 3.761 local terms energy: -272.582217 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -72.344 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -843.106116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.106116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.106116 (E_RNA) where: Base-Base interactions energy: -584.801 where: short stacking energy: -265.710 Base-Backbone interact. energy: -0.544 local terms energy: -257.761753 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -76.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -804.892295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.892295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.892295 (E_RNA) where: Base-Base interactions energy: -555.406 where: short stacking energy: -229.186 Base-Backbone interact. energy: -1.752 local terms energy: -247.734967 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -667.877080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.877080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.877080 (E_RNA) where: Base-Base interactions energy: -456.892 where: short stacking energy: -213.187 Base-Backbone interact. energy: -0.940 local terms energy: -210.044562 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -593.993615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993615 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -181.155 Base-Backbone interact. energy: -0.707 local terms energy: -225.705410 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -510.684863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.684863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.684863 (E_RNA) where: Base-Base interactions energy: -311.626 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.509 local terms energy: -198.549914 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -33.810 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -271.069628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069628 (E_RNA) where: Base-Base interactions energy: -116.784 where: short stacking energy: -84.836 Base-Backbone interact. energy: 1.883 local terms energy: -156.168260 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1030.942413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.942413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.942413 (E_RNA) where: Base-Base interactions energy: -714.584 where: short stacking energy: -311.384 Base-Backbone interact. energy: -0.672 local terms energy: -315.687301 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -90.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -978.963438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.963438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.963438 (E_RNA) where: Base-Base interactions energy: -701.996 where: short stacking energy: -294.415 Base-Backbone interact. energy: -0.719 local terms energy: -276.249283 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -78.275 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -902.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.420855 (E_RNA) where: Base-Base interactions energy: -601.372 where: short stacking energy: -270.859 Base-Backbone interact. energy: -0.296 local terms energy: -300.752908 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -83.250 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -939.165561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.165561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.165561 (E_RNA) where: Base-Base interactions energy: -656.796 where: short stacking energy: -254.971 Base-Backbone interact. energy: -3.634 local terms energy: -278.735426 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -77.341 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -827.078111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.078111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.078111 (E_RNA) where: Base-Base interactions energy: -571.058 where: short stacking energy: -259.363 Base-Backbone interact. energy: -1.903 local terms energy: -254.117092 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -74.794 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: 205 Temperature: 1.150000 Total energy: -814.473755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.473755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.473755 (E_RNA) where: Base-Base interactions energy: -558.642 where: short stacking energy: -251.705 Base-Backbone interact. energy: -0.825 local terms energy: -255.006259 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -71.038 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: 205 Temperature: 1.200000 Total energy: -664.169408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.169408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.169408 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -208.402 Base-Backbone interact. energy: -2.036 local terms energy: -225.263961 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -33.211 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: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -596.603632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.603632 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -192.889 Base-Backbone interact. energy: -0.796 local terms energy: -218.106398 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -490.458137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.458137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.458137 (E_RNA) where: Base-Base interactions energy: -311.718 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.204 local terms energy: -178.535982 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -22.327 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -306.026589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.026589 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -99.681 Base-Backbone interact. energy: -1.098 local terms energy: -166.492363 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -28.100 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1011.454985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.454985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.454985 (E_RNA) where: Base-Base interactions energy: -699.080 where: short stacking energy: -301.372 Base-Backbone interact. energy: -0.196 local terms energy: -312.179459 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -94.225 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -979.632306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.632306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.632306 (E_RNA) where: Base-Base interactions energy: -682.847 where: short stacking energy: -292.152 Base-Backbone interact. energy: -0.875 local terms energy: -295.909825 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -916.439547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.439547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.439547 (E_RNA) where: Base-Base interactions energy: -624.943 where: short stacking energy: -283.731 Base-Backbone interact. energy: -1.195 local terms energy: -290.301728 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -86.587 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -920.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.548821 (E_RNA) where: Base-Base interactions energy: -638.456 where: short stacking energy: -268.030 Base-Backbone interact. energy: 3.284 local terms energy: -285.376174 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -72.756 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -833.713928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.713928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.713928 (E_RNA) where: Base-Base interactions energy: -583.392 where: short stacking energy: -260.135 Base-Backbone interact. energy: 1.083 local terms energy: -251.404796 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -792.627128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.627128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.627128 (E_RNA) where: Base-Base interactions energy: -545.482 where: short stacking energy: -237.972 Base-Backbone interact. energy: -1.160 local terms energy: -245.985848 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -61.554 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -694.369507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.369507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.369507 (E_RNA) where: Base-Base interactions energy: -478.898 where: short stacking energy: -223.968 Base-Backbone interact. energy: 0.432 local terms energy: -215.903129 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -586.795867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795867 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -164.629 Base-Backbone interact. energy: 0.571 local terms energy: -187.636795 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -493.078034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.078034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078034 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -156.562 Base-Backbone interact. energy: 0.717 local terms energy: -197.119339 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -282.335861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.335861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.335861 (E_RNA) where: Base-Base interactions energy: -133.948 where: short stacking energy: -72.150 Base-Backbone interact. energy: 1.375 local terms energy: -149.762861 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1023.316987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.316987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.316987 (E_RNA) where: Base-Base interactions energy: -701.919 where: short stacking energy: -303.152 Base-Backbone interact. energy: -0.790 local terms energy: -320.608287 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -93.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -953.856523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.856523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.856523 (E_RNA) where: Base-Base interactions energy: -684.739 where: short stacking energy: -289.417 Base-Backbone interact. energy: -1.459 local terms energy: -267.659075 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -927.100221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.100221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.100221 (E_RNA) where: Base-Base interactions energy: -627.838 where: short stacking energy: -281.105 Base-Backbone interact. energy: -0.867 local terms energy: -298.394554 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -869.394210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.394210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.394210 (E_RNA) where: Base-Base interactions energy: -594.555 where: short stacking energy: -271.848 Base-Backbone interact. energy: -1.796 local terms energy: -273.043862 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -911.927912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.927912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.927912 (E_RNA) where: Base-Base interactions energy: -648.178 where: short stacking energy: -261.368 Base-Backbone interact. energy: 0.629 local terms energy: -264.379334 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -73.290 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -825.153416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.153416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.153416 (E_RNA) where: Base-Base interactions energy: -584.028 where: short stacking energy: -242.878 Base-Backbone interact. energy: -1.907 local terms energy: -239.219271 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -681.715586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.715586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.715586 (E_RNA) where: Base-Base interactions energy: -457.548 where: short stacking energy: -185.587 Base-Backbone interact. energy: -0.507 local terms energy: -223.660325 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -575.625365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625365 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -165.216 Base-Backbone interact. energy: 1.695 local terms energy: -207.764045 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -486.134809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.134809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.134809 (E_RNA) where: Base-Base interactions energy: -310.456 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.226 local terms energy: -175.452802 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -232.994929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.994929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.994929 (E_RNA) where: Base-Base interactions energy: -80.397 where: short stacking energy: -65.411 Base-Backbone interact. energy: 0.246 local terms energy: -152.843705 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: 12.922 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1009.605370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.605370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.605370 (E_RNA) where: Base-Base interactions energy: -709.080 where: short stacking energy: -304.843 Base-Backbone interact. energy: -0.426 local terms energy: -300.099424 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -89.273 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -960.937669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.937669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.937669 (E_RNA) where: Base-Base interactions energy: -672.767 where: short stacking energy: -275.126 Base-Backbone interact. energy: -2.082 local terms energy: -286.088903 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -972.023392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.023392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.023392 (E_RNA) where: Base-Base interactions energy: -675.877 where: short stacking energy: -280.942 Base-Backbone interact. energy: -1.011 local terms energy: -295.135553 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -86.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -855.152192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.152192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.152192 (E_RNA) where: Base-Base interactions energy: -573.989 where: short stacking energy: -253.229 Base-Backbone interact. energy: -0.706 local terms energy: -280.456557 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -80.123 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -918.620602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.620602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.620602 (E_RNA) where: Base-Base interactions energy: -634.638 where: short stacking energy: -267.110 Base-Backbone interact. energy: -2.076 local terms energy: -281.906699 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -813.508416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.508416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.508416 (E_RNA) where: Base-Base interactions energy: -574.043 where: short stacking energy: -243.959 Base-Backbone interact. energy: -0.489 local terms energy: -238.976173 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -653.983408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.983408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.983408 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -200.701 Base-Backbone interact. energy: -1.699 local terms energy: -218.004102 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -42.368 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -577.346657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.346657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346657 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -183.322 Base-Backbone interact. energy: 0.023 local terms energy: -186.171914 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -487.919867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.919867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.919867 (E_RNA) where: Base-Base interactions energy: -296.422 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.931 local terms energy: -190.566981 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -272.768317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.768317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.768317 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -101.046 Base-Backbone interact. energy: 0.254 local terms energy: -158.160330 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1018.369240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.369240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.369240 (E_RNA) where: Base-Base interactions energy: -716.250 where: short stacking energy: -294.816 Base-Backbone interact. energy: 0.419 local terms energy: -302.538688 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -63.820 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -86.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -970.780590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.780590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.780590 (E_RNA) where: Base-Base interactions energy: -685.574 where: short stacking energy: -304.287 Base-Backbone interact. energy: -1.205 local terms energy: -284.001846 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -84.397 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -958.393391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.393391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.393391 (E_RNA) where: Base-Base interactions energy: -676.380 where: short stacking energy: -297.856 Base-Backbone interact. energy: -0.766 local terms energy: -281.247967 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -908.021817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.021817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.021817 (E_RNA) where: Base-Base interactions energy: -637.781 where: short stacking energy: -253.324 Base-Backbone interact. energy: -1.348 local terms energy: -268.893033 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -837.396095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.396095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.396095 (E_RNA) where: Base-Base interactions energy: -569.984 where: short stacking energy: -236.504 Base-Backbone interact. energy: -2.741 local terms energy: -264.670469 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -816.075819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.075819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.075819 (E_RNA) where: Base-Base interactions energy: -571.849 where: short stacking energy: -232.070 Base-Backbone interact. energy: -1.413 local terms energy: -242.813565 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -664.596195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.596195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.596195 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -219.448 Base-Backbone interact. energy: 2.374 local terms energy: -228.677807 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -55.961 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -587.518548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.518548 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -180.628 Base-Backbone interact. energy: -0.672 local terms energy: -190.651237 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -470.016051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.016051 (E_RNA) where: Base-Base interactions energy: -295.151 where: short stacking energy: -146.354 Base-Backbone interact. energy: 0.557 local terms energy: -175.422020 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -248.893997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.893997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.893997 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.607 local terms energy: -155.292092 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -993.638559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.638559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.638559 (E_RNA) where: Base-Base interactions energy: -679.975 where: short stacking energy: -288.197 Base-Backbone interact. energy: -1.904 local terms energy: -311.759485 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -975.458452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.458452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.458452 (E_RNA) where: Base-Base interactions energy: -676.254 where: short stacking energy: -283.872 Base-Backbone interact. energy: 0.608 local terms energy: -299.812761 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -88.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -947.166880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.166880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.166880 (E_RNA) where: Base-Base interactions energy: -652.987 where: short stacking energy: -292.899 Base-Backbone interact. energy: 0.024 local terms energy: -294.203875 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -68.846 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -82.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -915.219944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.219944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.219944 (E_RNA) where: Base-Base interactions energy: -645.368 where: short stacking energy: -291.084 Base-Backbone interact. energy: -1.732 local terms energy: -268.120369 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -75.198 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -835.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.339915 (E_RNA) where: Base-Base interactions energy: -576.669 where: short stacking energy: -267.734 Base-Backbone interact. energy: -1.628 local terms energy: -257.042580 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -73.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -817.245453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.245453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.245453 (E_RNA) where: Base-Base interactions energy: -571.017 where: short stacking energy: -240.867 Base-Backbone interact. energy: -0.923 local terms energy: -245.305657 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -637.884641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.884641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.884641 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -212.578 Base-Backbone interact. energy: -0.316 local terms energy: -229.323019 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -618.722974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.722974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.722974 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -165.585 Base-Backbone interact. energy: 0.160 local terms energy: -209.353722 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -537.252125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.252125 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -181.207 Base-Backbone interact. energy: 3.460 local terms energy: -186.141621 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -38.489 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -287.306435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.306435 (E_RNA) where: Base-Base interactions energy: -137.844 where: short stacking energy: -63.374 Base-Backbone interact. energy: -0.892 local terms energy: -148.570027 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: 3.652 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1006.524400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.524400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.524400 (E_RNA) where: Base-Base interactions energy: -717.757 where: short stacking energy: -299.487 Base-Backbone interact. energy: 0.605 local terms energy: -289.372291 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -83.662 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1007.151514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.151514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.151514 (E_RNA) where: Base-Base interactions energy: -696.202 where: short stacking energy: -308.983 Base-Backbone interact. energy: -0.138 local terms energy: -310.810912 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -65.063 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -91.253 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -943.122558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.122558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.122558 (E_RNA) where: Base-Base interactions energy: -646.405 where: short stacking energy: -276.044 Base-Backbone interact. energy: -0.349 local terms energy: -296.368929 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -923.240994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.240994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.240994 (E_RNA) where: Base-Base interactions energy: -657.566 where: short stacking energy: -260.149 Base-Backbone interact. energy: -2.415 local terms energy: -263.260352 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -71.972 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -838.714903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.714903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.714903 (E_RNA) where: Base-Base interactions energy: -572.063 where: short stacking energy: -257.727 Base-Backbone interact. energy: 0.888 local terms energy: -267.539415 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -836.447808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.447808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.447808 (E_RNA) where: Base-Base interactions energy: -575.909 where: short stacking energy: -243.997 Base-Backbone interact. energy: -0.671 local terms energy: -259.868086 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -675.497787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.497787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.497787 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -213.887 Base-Backbone interact. energy: 1.659 local terms energy: -224.486647 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -576.335839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335839 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -183.613 Base-Backbone interact. energy: -1.158 local terms energy: -173.450504 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -535.523387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.523387 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -187.030 Base-Backbone interact. energy: -1.008 local terms energy: -186.596715 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -311.330039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.330039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.330039 (E_RNA) where: Base-Base interactions energy: -147.620 where: short stacking energy: -88.692 Base-Backbone interact. energy: -1.050 local terms energy: -162.659773 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -9.287 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1022.204738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.204738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.204738 (E_RNA) where: Base-Base interactions energy: -710.231 where: short stacking energy: -317.094 Base-Backbone interact. energy: 3.928 local terms energy: -315.902595 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -91.493 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1002.466119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.466119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.466119 (E_RNA) where: Base-Base interactions energy: -698.267 where: short stacking energy: -290.219 Base-Backbone interact. energy: -0.282 local terms energy: -303.917054 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -85.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -944.845296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.845296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.845296 (E_RNA) where: Base-Base interactions energy: -677.312 where: short stacking energy: -290.596 Base-Backbone interact. energy: -0.500 local terms energy: -267.033362 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -88.252 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -892.984019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.984019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.984019 (E_RNA) where: Base-Base interactions energy: -636.870 where: short stacking energy: -251.905 Base-Backbone interact. energy: -0.814 local terms energy: -255.300503 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -836.673862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.673862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.673862 (E_RNA) where: Base-Base interactions energy: -565.014 where: short stacking energy: -250.585 Base-Backbone interact. energy: 1.609 local terms energy: -273.268415 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -69.850 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -804.841320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.841320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.841320 (E_RNA) where: Base-Base interactions energy: -555.954 where: short stacking energy: -238.836 Base-Backbone interact. energy: -0.130 local terms energy: -248.758020 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -62.908 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -659.723910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.723910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.723910 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -178.006 Base-Backbone interact. energy: -0.681 local terms energy: -225.273535 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -611.764465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.764465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764465 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -190.559 Base-Backbone interact. energy: 2.888 local terms energy: -202.575582 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -508.425893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.425893 (E_RNA) where: Base-Base interactions energy: -318.376 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.861 local terms energy: -189.188806 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -240.958530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.958530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.958530 (E_RNA) where: Base-Base interactions energy: -88.315 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.463 local terms energy: -152.180510 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1013.344684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.344684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.344684 (E_RNA) where: Base-Base interactions energy: -718.561 where: short stacking energy: -309.628 Base-Backbone interact. energy: 0.171 local terms energy: -294.953857 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -89.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -986.418372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.418372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.418372 (E_RNA) where: Base-Base interactions energy: -685.033 where: short stacking energy: -286.477 Base-Backbone interact. energy: -0.988 local terms energy: -300.398179 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -82.844 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -954.239978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.239978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.239978 (E_RNA) where: Base-Base interactions energy: -669.081 where: short stacking energy: -277.471 Base-Backbone interact. energy: -1.348 local terms energy: -283.811566 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -891.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.309236 (E_RNA) where: Base-Base interactions energy: -630.369 where: short stacking energy: -272.768 Base-Backbone interact. energy: -2.894 local terms energy: -258.046158 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -823.854578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.854578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.854578 (E_RNA) where: Base-Base interactions energy: -567.415 where: short stacking energy: -239.882 Base-Backbone interact. energy: -0.183 local terms energy: -256.255940 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -753.918458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.918458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.918458 (E_RNA) where: Base-Base interactions energy: -512.618 where: short stacking energy: -214.834 Base-Backbone interact. energy: 1.023 local terms energy: -242.323778 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -58.721 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -683.845516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.845516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.845516 (E_RNA) where: Base-Base interactions energy: -458.960 where: short stacking energy: -212.290 Base-Backbone interact. energy: 1.199 local terms energy: -226.084679 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -39.776 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: 213 Temperature: 1.250000 Total energy: -612.907314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.907314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.907314 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -173.433 Base-Backbone interact. energy: -2.380 local terms energy: -210.447203 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -531.087716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.087716 (E_RNA) where: Base-Base interactions energy: -332.941 where: short stacking energy: -167.519 Base-Backbone interact. energy: -1.202 local terms energy: -196.944875 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -276.886378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.886378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.886378 (E_RNA) where: Base-Base interactions energy: -119.848 where: short stacking energy: -72.232 Base-Backbone interact. energy: -1.643 local terms energy: -155.395985 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -8.629 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1010.729151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.729151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.729151 (E_RNA) where: Base-Base interactions energy: -703.955 where: short stacking energy: -295.199 Base-Backbone interact. energy: -2.546 local terms energy: -304.227703 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -975.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.766658 (E_RNA) where: Base-Base interactions energy: -698.053 where: short stacking energy: -295.008 Base-Backbone interact. energy: -0.370 local terms energy: -277.342831 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -83.588 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -945.420546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.420546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.420546 (E_RNA) where: Base-Base interactions energy: -641.998 where: short stacking energy: -266.411 Base-Backbone interact. energy: -0.930 local terms energy: -302.491820 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -82.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -903.986902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.986902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.986902 (E_RNA) where: Base-Base interactions energy: -627.411 where: short stacking energy: -262.556 Base-Backbone interact. energy: -2.582 local terms energy: -273.993764 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -78.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -858.227474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.227474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.227474 (E_RNA) where: Base-Base interactions energy: -584.022 where: short stacking energy: -265.043 Base-Backbone interact. energy: -1.206 local terms energy: -272.999162 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -758.160160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.160160 (E_RNA) where: Base-Base interactions energy: -523.195 where: short stacking energy: -214.868 Base-Backbone interact. energy: 2.105 local terms energy: -237.069234 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -674.442749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.442749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.442749 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -193.131 Base-Backbone interact. energy: 2.237 local terms energy: -238.140036 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -631.644482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.644482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.644482 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.328 local terms energy: -204.597477 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -529.770741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770741 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -148.339 Base-Backbone interact. energy: 1.722 local terms energy: -193.840853 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -271.164328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.164328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.164328 (E_RNA) where: Base-Base interactions energy: -109.100 where: short stacking energy: -107.292 Base-Backbone interact. energy: 1.139 local terms energy: -163.204117 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1028.390683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.390683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.390683 (E_RNA) where: Base-Base interactions energy: -717.304 where: short stacking energy: -311.898 Base-Backbone interact. energy: -1.430 local terms energy: -309.656135 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -94.119 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -975.065878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.065878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.065878 (E_RNA) where: Base-Base interactions energy: -683.835 where: short stacking energy: -290.277 Base-Backbone interact. energy: -0.621 local terms energy: -290.610264 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -89.094 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -944.844940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.844940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.844940 (E_RNA) where: Base-Base interactions energy: -680.905 where: short stacking energy: -290.290 Base-Backbone interact. energy: -0.974 local terms energy: -262.966399 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -900.436718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.436718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.436718 (E_RNA) where: Base-Base interactions energy: -636.684 where: short stacking energy: -259.763 Base-Backbone interact. energy: -1.309 local terms energy: -262.443969 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -820.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.839247 (E_RNA) where: Base-Base interactions energy: -543.317 where: short stacking energy: -245.916 Base-Backbone interact. energy: -1.520 local terms energy: -276.002180 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -745.424123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.424123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.424123 (E_RNA) where: Base-Base interactions energy: -500.909 where: short stacking energy: -208.004 Base-Backbone interact. energy: -0.070 local terms energy: -244.444964 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -690.527041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.527041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.527041 (E_RNA) where: Base-Base interactions energy: -469.048 where: short stacking energy: -198.746 Base-Backbone interact. energy: -0.679 local terms energy: -220.800099 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -518.354146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.354146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.354146 (E_RNA) where: Base-Base interactions energy: -323.787 where: short stacking energy: -152.309 Base-Backbone interact. energy: 1.575 local terms energy: -196.142185 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -28.177 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -570.727055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.727055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727055 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -174.322 Base-Backbone interact. energy: -1.455 local terms energy: -186.676766 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -264.846561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.846561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.846561 (E_RNA) where: Base-Base interactions energy: -118.857 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.127 local terms energy: -145.862744 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1018.301944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.301944 (E_RNA) where: Base-Base interactions energy: -705.599 where: short stacking energy: -310.569 Base-Backbone interact. energy: -0.362 local terms energy: -312.340870 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -91.981 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -958.595629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.595629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.595629 (E_RNA) where: Base-Base interactions energy: -681.994 where: short stacking energy: -291.025 Base-Backbone interact. energy: -0.709 local terms energy: -275.892247 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -966.283871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.283871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.283871 (E_RNA) where: Base-Base interactions energy: -649.197 where: short stacking energy: -289.126 Base-Backbone interact. energy: -1.724 local terms energy: -315.362448 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -83.369 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -908.155748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.155748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.155748 (E_RNA) where: Base-Base interactions energy: -642.882 where: short stacking energy: -279.945 Base-Backbone interact. energy: 1.301 local terms energy: -266.575351 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -82.253 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: 216 Temperature: 1.100000 Total energy: -826.004607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.004607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.004607 (E_RNA) where: Base-Base interactions energy: -577.170 where: short stacking energy: -235.349 Base-Backbone interact. energy: -1.172 local terms energy: -247.662723 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -753.298541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.298541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.298541 (E_RNA) where: Base-Base interactions energy: -525.296 where: short stacking energy: -228.853 Base-Backbone interact. energy: 2.161 local terms energy: -230.163623 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -61.298 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -729.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.714661 (E_RNA) where: Base-Base interactions energy: -491.593 where: short stacking energy: -237.212 Base-Backbone interact. energy: -1.927 local terms energy: -236.194373 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -544.785156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.785156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785156 (E_RNA) where: Base-Base interactions energy: -332.910 where: short stacking energy: -157.583 Base-Backbone interact. energy: -1.860 local terms energy: -210.015250 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -26.063 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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -519.135759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.135759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135759 (E_RNA) where: Base-Base interactions energy: -331.265 where: short stacking energy: -167.237 Base-Backbone interact. energy: 0.192 local terms energy: -188.062424 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -272.616947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.616947 (E_RNA) where: Base-Base interactions energy: -131.437 where: short stacking energy: -78.528 Base-Backbone interact. energy: 3.328 local terms energy: -144.508100 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: 4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1011.549172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.549172 (E_RNA) where: Base-Base interactions energy: -699.495 where: short stacking energy: -300.764 Base-Backbone interact. energy: -1.676 local terms energy: -310.378478 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -93.375 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -957.153375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.153375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.153375 (E_RNA) where: Base-Base interactions energy: -664.127 where: short stacking energy: -292.326 Base-Backbone interact. energy: -1.207 local terms energy: -291.819793 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -80.727 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: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -950.611454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.611454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.611454 (E_RNA) where: Base-Base interactions energy: -669.433 where: short stacking energy: -291.189 Base-Backbone interact. energy: -2.130 local terms energy: -279.049161 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -78.568 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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -908.670615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.670615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.670615 (E_RNA) where: Base-Base interactions energy: -626.002 where: short stacking energy: -265.647 Base-Backbone interact. energy: -0.930 local terms energy: -281.738247 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -75.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -846.748105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.748105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.748105 (E_RNA) where: Base-Base interactions energy: -573.546 where: short stacking energy: -238.372 Base-Backbone interact. energy: -0.077 local terms energy: -273.125217 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -781.837979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.837979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.837979 (E_RNA) where: Base-Base interactions energy: -535.286 where: short stacking energy: -239.612 Base-Backbone interact. energy: -1.181 local terms energy: -245.371095 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -59.663 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: 217 Temperature: 1.200000 Total energy: -746.236115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.236115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.236115 (E_RNA) where: Base-Base interactions energy: -514.804 where: short stacking energy: -220.513 Base-Backbone interact. energy: -0.427 local terms energy: -231.004944 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -577.170682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170682 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -158.700 Base-Backbone interact. energy: 0.839 local terms energy: -202.068916 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -436.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.700249 (E_RNA) where: Base-Base interactions energy: -260.912 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.565 local terms energy: -175.223120 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -26.737 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -264.071054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.071054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.071054 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -81.399 Base-Backbone interact. energy: 1.416 local terms energy: -151.581932 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1017.515594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.515594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.515594 (E_RNA) where: Base-Base interactions energy: -697.759 where: short stacking energy: -302.050 Base-Backbone interact. energy: -1.487 local terms energy: -318.269695 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -94.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -955.366901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.366901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.366901 (E_RNA) where: Base-Base interactions energy: -664.902 where: short stacking energy: -271.683 Base-Backbone interact. energy: -1.079 local terms energy: -289.385808 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -79.259 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -957.324261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.324261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.324261 (E_RNA) where: Base-Base interactions energy: -677.693 where: short stacking energy: -275.385 Base-Backbone interact. energy: -0.507 local terms energy: -279.124573 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -75.866 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -894.337931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.337931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.337931 (E_RNA) where: Base-Base interactions energy: -614.799 where: short stacking energy: -271.103 Base-Backbone interact. energy: -1.759 local terms energy: -277.779642 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -853.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.481731 (E_RNA) where: Base-Base interactions energy: -576.529 where: short stacking energy: -256.718 Base-Backbone interact. energy: -0.207 local terms energy: -276.746159 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -718.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.598756 (E_RNA) where: Base-Base interactions energy: -493.743 where: short stacking energy: -237.648 Base-Backbone interact. energy: -0.383 local terms energy: -224.472558 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -744.186181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.186181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.186181 (E_RNA) where: Base-Base interactions energy: -511.831 where: short stacking energy: -218.098 Base-Backbone interact. energy: -3.094 local terms energy: -229.261671 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -577.474803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474803 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -188.068 Base-Backbone interact. energy: 1.185 local terms energy: -212.517207 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -31.091 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -424.505663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.505663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.505663 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -129.133 Base-Backbone interact. energy: 3.117 local terms energy: -205.742670 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -250.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.271003 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -77.168 Base-Backbone interact. energy: 2.640 local terms energy: -158.951474 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: 7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1006.840559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.840559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.840559 (E_RNA) where: Base-Base interactions energy: -703.258 where: short stacking energy: -313.624 Base-Backbone interact. energy: -3.047 local terms energy: -300.535236 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -90.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -981.235429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.235429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.235429 (E_RNA) where: Base-Base interactions energy: -680.287 where: short stacking energy: -289.386 Base-Backbone interact. energy: -0.905 local terms energy: -300.044040 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -81.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -958.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.237529 (E_RNA) where: Base-Base interactions energy: -679.257 where: short stacking energy: -300.657 Base-Backbone interact. energy: -1.750 local terms energy: -277.230278 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -79.695 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -910.644638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.644638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.644638 (E_RNA) where: Base-Base interactions energy: -615.509 where: short stacking energy: -277.434 Base-Backbone interact. energy: -1.524 local terms energy: -293.611551 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -80.134 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -850.672199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.672199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.672199 (E_RNA) where: Base-Base interactions energy: -580.875 where: short stacking energy: -266.219 Base-Backbone interact. energy: -0.304 local terms energy: -269.493400 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -804.619574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.619574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.619574 (E_RNA) where: Base-Base interactions energy: -551.856 where: short stacking energy: -233.430 Base-Backbone interact. energy: 0.178 local terms energy: -252.941108 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -662.985765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.985765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985765 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -196.091 Base-Backbone interact. energy: -0.605 local terms energy: -245.943505 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -569.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127322 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -170.145 Base-Backbone interact. energy: 0.267 local terms energy: -198.893033 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -422.767732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.767732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.767732 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -138.033 Base-Backbone interact. energy: 1.937 local terms energy: -180.376607 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -19.144 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -276.316911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.316911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.316911 (E_RNA) where: Base-Base interactions energy: -112.328 where: short stacking energy: -100.991 Base-Backbone interact. energy: -0.125 local terms energy: -163.863794 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1011.874639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.874639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.874639 (E_RNA) where: Base-Base interactions energy: -699.634 where: short stacking energy: -301.653 Base-Backbone interact. energy: -1.491 local terms energy: -310.749435 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -92.845 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -975.580092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.580092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.580092 (E_RNA) where: Base-Base interactions energy: -688.494 where: short stacking energy: -290.706 Base-Backbone interact. energy: -2.517 local terms energy: -284.568502 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -83.443 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -942.213942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.213942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.213942 (E_RNA) where: Base-Base interactions energy: -661.243 where: short stacking energy: -281.204 Base-Backbone interact. energy: -0.670 local terms energy: -280.300099 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -887.990818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.990818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.990818 (E_RNA) where: Base-Base interactions energy: -612.608 where: short stacking energy: -264.284 Base-Backbone interact. energy: -1.580 local terms energy: -273.803652 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -75.032 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -826.708750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.708750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.708750 (E_RNA) where: Base-Base interactions energy: -576.930 where: short stacking energy: -251.216 Base-Backbone interact. energy: -1.133 local terms energy: -248.645908 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -62.583 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -818.413802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.413802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.413802 (E_RNA) where: Base-Base interactions energy: -557.803 where: short stacking energy: -242.245 Base-Backbone interact. energy: -0.706 local terms energy: -259.904956 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -71.579 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -691.470214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.470214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.470214 (E_RNA) where: Base-Base interactions energy: -451.762 where: short stacking energy: -222.647 Base-Backbone interact. energy: 0.824 local terms energy: -240.532025 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -61.594 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -575.627920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627920 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -188.036 Base-Backbone interact. energy: -1.763 local terms energy: -203.173308 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -427.804139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.804139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.804139 (E_RNA) where: Base-Base interactions energy: -239.952 where: short stacking energy: -145.684 Base-Backbone interact. energy: 3.949 local terms energy: -191.800952 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -23.275 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -251.552671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.552671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.552671 (E_RNA) where: Base-Base interactions energy: -95.259 where: short stacking energy: -87.622 Base-Backbone interact. energy: -1.047 local terms energy: -155.246275 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -995.933105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.933105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.933105 (E_RNA) where: Base-Base interactions energy: -681.350 where: short stacking energy: -301.442 Base-Backbone interact. energy: -1.883 local terms energy: -312.700663 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -91.196 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -973.296548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.296548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.296548 (E_RNA) where: Base-Base interactions energy: -687.178 where: short stacking energy: -276.993 Base-Backbone interact. energy: -1.358 local terms energy: -284.760950 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -76.895 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -951.833017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.833017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.833017 (E_RNA) where: Base-Base interactions energy: -672.291 where: short stacking energy: -292.668 Base-Backbone interact. energy: -1.889 local terms energy: -277.653164 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -82.481 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -900.448584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.448584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.448584 (E_RNA) where: Base-Base interactions energy: -627.229 where: short stacking energy: -282.405 Base-Backbone interact. energy: -1.074 local terms energy: -272.145669 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -77.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -809.670947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.670947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.670947 (E_RNA) where: Base-Base interactions energy: -566.755 where: short stacking energy: -244.881 Base-Backbone interact. energy: -1.796 local terms energy: -241.119837 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -830.866559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.866559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.866559 (E_RNA) where: Base-Base interactions energy: -572.286 where: short stacking energy: -249.627 Base-Backbone interact. energy: 0.723 local terms energy: -259.303277 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -76.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -643.480887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.480887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.480887 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -203.063 Base-Backbone interact. energy: -0.539 local terms energy: -205.150872 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -42.256 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -566.937375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937375 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -180.951 Base-Backbone interact. energy: -0.916 local terms energy: -188.164159 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -466.342238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.342238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342238 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -142.799 Base-Backbone interact. energy: -1.194 local terms energy: -197.933412 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -25.385 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -254.590364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.590364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.590364 (E_RNA) where: Base-Base interactions energy: -90.880 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.738 local terms energy: -162.971734 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -26.544 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1009.128804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.128804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.128804 (E_RNA) where: Base-Base interactions energy: -701.306 where: short stacking energy: -291.939 Base-Backbone interact. energy: -1.259 local terms energy: -306.563739 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -84.980 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: 222 Temperature: 0.950000 Total energy: -1004.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.919939 (E_RNA) where: Base-Base interactions energy: -697.452 where: short stacking energy: -309.862 Base-Backbone interact. energy: 0.429 local terms energy: -307.897580 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -91.514 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -951.914581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.914581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.914581 (E_RNA) where: Base-Base interactions energy: -661.664 where: short stacking energy: -280.586 Base-Backbone interact. energy: -1.158 local terms energy: -289.092398 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -885.481424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.481424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.481424 (E_RNA) where: Base-Base interactions energy: -596.672 where: short stacking energy: -250.121 Base-Backbone interact. energy: 0.272 local terms energy: -289.081040 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -74.595 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -859.243202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.243202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.243202 (E_RNA) where: Base-Base interactions energy: -586.437 where: short stacking energy: -243.850 Base-Backbone interact. energy: 0.649 local terms energy: -273.455391 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -786.530416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.530416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.530416 (E_RNA) where: Base-Base interactions energy: -541.667 where: short stacking energy: -241.594 Base-Backbone interact. energy: -0.800 local terms energy: -244.063422 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -58.942 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -667.667807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.667807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.667807 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -205.515 Base-Backbone interact. energy: 1.078 local terms energy: -221.685303 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -621.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.309927 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -178.982 Base-Backbone interact. energy: -0.209 local terms energy: -207.811735 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -23.249 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -483.522974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522974 (E_RNA) where: Base-Base interactions energy: -290.128 where: short stacking energy: -150.543 Base-Backbone interact. energy: -1.541 local terms energy: -191.853834 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -278.469985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.469985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.469985 (E_RNA) where: Base-Base interactions energy: -112.742 where: short stacking energy: -111.789 Base-Backbone interact. energy: 0.598 local terms energy: -166.325426 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1026.056970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.056970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.056970 (E_RNA) where: Base-Base interactions energy: -732.107 where: short stacking energy: -309.743 Base-Backbone interact. energy: -1.150 local terms energy: -292.799430 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -89.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1001.642088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.642088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.642088 (E_RNA) where: Base-Base interactions energy: -698.358 where: short stacking energy: -307.646 Base-Backbone interact. energy: -0.435 local terms energy: -302.849114 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -91.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -945.969670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.969670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.969670 (E_RNA) where: Base-Base interactions energy: -657.120 where: short stacking energy: -272.854 Base-Backbone interact. energy: -0.959 local terms energy: -287.890643 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -921.075979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.075979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.075979 (E_RNA) where: Base-Base interactions energy: -642.849 where: short stacking energy: -267.775 Base-Backbone interact. energy: 0.221 local terms energy: -278.447327 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -79.609 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -855.162459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.162459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.162459 (E_RNA) where: Base-Base interactions energy: -577.338 where: short stacking energy: -267.642 Base-Backbone interact. energy: 2.069 local terms energy: -279.893029 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -822.858354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.858354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.858354 (E_RNA) where: Base-Base interactions energy: -572.347 where: short stacking energy: -262.192 Base-Backbone interact. energy: 1.693 local terms energy: -252.204650 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -72.661 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -695.740576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.740576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.740576 (E_RNA) where: Base-Base interactions energy: -451.683 where: short stacking energy: -218.385 Base-Backbone interact. energy: -0.373 local terms energy: -243.684204 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -54.594 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -640.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.386775 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -171.586 Base-Backbone interact. energy: -1.161 local terms energy: -230.753263 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -34.905 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -462.212881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.212881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.212881 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -131.590 Base-Backbone interact. energy: 0.719 local terms energy: -206.625480 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -251.775565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.775565 (E_RNA) where: Base-Base interactions energy: -92.542 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.128 local terms energy: -159.105716 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: 9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1006.039440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.039440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.039440 (E_RNA) where: Base-Base interactions energy: -702.196 where: short stacking energy: -285.500 Base-Backbone interact. energy: -0.638 local terms energy: -303.205468 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1012.875254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.875254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.875254 (E_RNA) where: Base-Base interactions energy: -701.862 where: short stacking energy: -302.202 Base-Backbone interact. energy: -1.356 local terms energy: -309.657514 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -89.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -935.930342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.930342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.930342 (E_RNA) where: Base-Base interactions energy: -667.489 where: short stacking energy: -272.879 Base-Backbone interact. energy: 3.372 local terms energy: -271.813368 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -79.439 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -933.145153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.145153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.145153 (E_RNA) where: Base-Base interactions energy: -662.746 where: short stacking energy: -264.232 Base-Backbone interact. energy: -0.521 local terms energy: -269.877835 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -76.084 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -803.185894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.185894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.185894 (E_RNA) where: Base-Base interactions energy: -543.465 where: short stacking energy: -231.080 Base-Backbone interact. energy: -1.351 local terms energy: -258.369639 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -63.785 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: 224 Temperature: 1.150000 Total energy: -831.633198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.633198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.633198 (E_RNA) where: Base-Base interactions energy: -575.965 where: short stacking energy: -250.357 Base-Backbone interact. energy: 1.029 local terms energy: -256.697232 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -72.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -710.298870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.298870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.298870 (E_RNA) where: Base-Base interactions energy: -472.018 where: short stacking energy: -209.646 Base-Backbone interact. energy: 0.385 local terms energy: -238.666041 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -56.037 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -629.289967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.289967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.289967 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -195.847 Base-Backbone interact. energy: -0.998 local terms energy: -222.751805 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -51.715 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -493.061029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.061029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061029 (E_RNA) where: Base-Base interactions energy: -283.678 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.677 local terms energy: -208.706025 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -321.270984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.270984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.270984 (E_RNA) where: Base-Base interactions energy: -150.559 where: short stacking energy: -107.245 Base-Backbone interact. energy: 0.238 local terms energy: -170.950193 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -997.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.079242 (E_RNA) where: Base-Base interactions energy: -691.213 where: short stacking energy: -284.430 Base-Backbone interact. energy: -0.911 local terms energy: -304.955405 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -85.047 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: 225 Temperature: 0.950000 Total energy: -1015.783473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.783473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.783473 (E_RNA) where: Base-Base interactions energy: -707.523 where: short stacking energy: -304.764 Base-Backbone interact. energy: 1.881 local terms energy: -310.141064 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -92.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -931.792263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.792263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.792263 (E_RNA) where: Base-Base interactions energy: -664.588 where: short stacking energy: -266.425 Base-Backbone interact. energy: -5.393 local terms energy: -261.811652 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -71.345 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -910.588198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.588198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.588198 (E_RNA) where: Base-Base interactions energy: -639.450 where: short stacking energy: -254.930 Base-Backbone interact. energy: -1.001 local terms energy: -270.136653 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -78.048 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -802.438621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.438621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.438621 (E_RNA) where: Base-Base interactions energy: -567.047 where: short stacking energy: -248.021 Base-Backbone interact. energy: -0.938 local terms energy: -234.454164 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -63.792 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: 225 Temperature: 1.150000 Total energy: -810.674477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.674477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.674477 (E_RNA) where: Base-Base interactions energy: -551.614 where: short stacking energy: -230.864 Base-Backbone interact. energy: -1.309 local terms energy: -257.751850 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -75.125 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: 225 Temperature: 1.200000 Total energy: -717.889720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.889720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.889720 (E_RNA) where: Base-Base interactions energy: -470.180 where: short stacking energy: -229.638 Base-Backbone interact. energy: -0.438 local terms energy: -247.271895 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -69.636 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -596.936330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936330 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -196.483 Base-Backbone interact. energy: 2.598 local terms energy: -192.359952 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -482.451827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.451827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451827 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -144.598 Base-Backbone interact. energy: 0.171 local terms energy: -203.246340 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -233.939815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.939815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.939815 (E_RNA) where: Base-Base interactions energy: -81.849 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.876 local terms energy: -151.215144 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: 4.098 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1001.462257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.462257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.462257 (E_RNA) where: Base-Base interactions energy: -703.584 where: short stacking energy: -286.133 Base-Backbone interact. energy: -1.789 local terms energy: -296.089192 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1006.919267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.919267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.919267 (E_RNA) where: Base-Base interactions energy: -697.366 where: short stacking energy: -291.976 Base-Backbone interact. energy: -2.759 local terms energy: -306.794069 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -90.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -933.896857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.896857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.896857 (E_RNA) where: Base-Base interactions energy: -654.037 where: short stacking energy: -280.029 Base-Backbone interact. energy: -0.985 local terms energy: -278.874572 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -82.185 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -922.576466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.576466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.576466 (E_RNA) where: Base-Base interactions energy: -645.421 where: short stacking energy: -264.364 Base-Backbone interact. energy: -0.953 local terms energy: -276.203149 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -72.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -834.792920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.792920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.792920 (E_RNA) where: Base-Base interactions energy: -580.521 where: short stacking energy: -245.353 Base-Backbone interact. energy: -0.000 local terms energy: -254.271625 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -832.652606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.652606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.652606 (E_RNA) where: Base-Base interactions energy: -565.141 where: short stacking energy: -240.436 Base-Backbone interact. energy: -2.754 local terms energy: -264.757913 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -66.102 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -699.890607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.890607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.890607 (E_RNA) where: Base-Base interactions energy: -465.452 where: short stacking energy: -207.922 Base-Backbone interact. energy: -0.847 local terms energy: -233.591468 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -30.483 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -629.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.110226 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -198.900 Base-Backbone interact. energy: -1.069 local terms energy: -230.249741 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -472.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.364533 (E_RNA) where: Base-Base interactions energy: -290.811 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.618 local terms energy: -180.935645 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -247.040720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.040720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.040720 (E_RNA) where: Base-Base interactions energy: -96.735 where: short stacking energy: -86.798 Base-Backbone interact. energy: 0.020 local terms energy: -150.325934 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1005.523718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.523718 (E_RNA) where: Base-Base interactions energy: -706.444 where: short stacking energy: -290.177 Base-Backbone interact. energy: -0.486 local terms energy: -298.593737 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -85.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1003.716594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.716594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.716594 (E_RNA) where: Base-Base interactions energy: -698.805 where: short stacking energy: -298.237 Base-Backbone interact. energy: -1.969 local terms energy: -302.942043 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -90.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -944.570049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.570049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.570049 (E_RNA) where: Base-Base interactions energy: -659.172 where: short stacking energy: -291.081 Base-Backbone interact. energy: -0.500 local terms energy: -284.898383 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -78.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -932.946942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.946942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.946942 (E_RNA) where: Base-Base interactions energy: -665.140 where: short stacking energy: -289.052 Base-Backbone interact. energy: 2.474 local terms energy: -270.281167 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -74.524 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -841.507138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.507138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.507138 (E_RNA) where: Base-Base interactions energy: -600.667 where: short stacking energy: -257.152 Base-Backbone interact. energy: -1.357 local terms energy: -239.483501 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -825.989361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.989361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.989361 (E_RNA) where: Base-Base interactions energy: -580.763 where: short stacking energy: -245.084 Base-Backbone interact. energy: -3.765 local terms energy: -241.461235 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -65.271 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -696.399168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.399168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.399168 (E_RNA) where: Base-Base interactions energy: -472.004 where: short stacking energy: -213.224 Base-Backbone interact. energy: -1.853 local terms energy: -222.542214 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -37.531 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -610.713755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.713755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713755 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -187.517 Base-Backbone interact. energy: -2.301 local terms energy: -200.640384 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -481.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.422457 (E_RNA) where: Base-Base interactions energy: -297.352 where: short stacking energy: -145.385 Base-Backbone interact. energy: 0.059 local terms energy: -184.128892 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -243.889585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.889585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.889585 (E_RNA) where: Base-Base interactions energy: -89.520 where: short stacking energy: -69.347 Base-Backbone interact. energy: 3.559 local terms energy: -157.929406 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: 5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1022.141411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.141411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.141411 (E_RNA) where: Base-Base interactions energy: -707.598 where: short stacking energy: -303.867 Base-Backbone interact. energy: -2.484 local terms energy: -312.059904 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -90.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -999.760500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.760500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.760500 (E_RNA) where: Base-Base interactions energy: -698.045 where: short stacking energy: -294.343 Base-Backbone interact. energy: 0.195 local terms energy: -301.910917 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -90.986 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: 228 Temperature: 1.000000 Total energy: -922.775177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.775177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.775177 (E_RNA) where: Base-Base interactions energy: -639.724 where: short stacking energy: -243.717 Base-Backbone interact. energy: 0.504 local terms energy: -283.555061 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -71.991 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -900.817648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.817648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.817648 (E_RNA) where: Base-Base interactions energy: -623.513 where: short stacking energy: -273.490 Base-Backbone interact. energy: 0.493 local terms energy: -277.797169 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -72.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -833.034382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.034382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.034382 (E_RNA) where: Base-Base interactions energy: -585.968 where: short stacking energy: -235.684 Base-Backbone interact. energy: -0.628 local terms energy: -246.438970 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -818.249613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.249613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.249613 (E_RNA) where: Base-Base interactions energy: -560.341 where: short stacking energy: -238.142 Base-Backbone interact. energy: -0.191 local terms energy: -257.717519 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -745.232287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.232287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.232287 (E_RNA) where: Base-Base interactions energy: -500.951 where: short stacking energy: -245.912 Base-Backbone interact. energy: 1.731 local terms energy: -246.012418 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -588.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961222 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -182.834 Base-Backbone interact. energy: -1.620 local terms energy: -204.133493 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -32.078 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -486.041335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.041335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.041335 (E_RNA) where: Base-Base interactions energy: -307.019 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.691 local terms energy: -178.331421 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -253.507465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.507465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.507465 (E_RNA) where: Base-Base interactions energy: -89.024 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.761 local terms energy: -163.721632 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1011.924369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.924369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.924369 (E_RNA) where: Base-Base interactions energy: -707.488 where: short stacking energy: -310.519 Base-Backbone interact. energy: -1.024 local terms energy: -303.412338 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -85.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -986.941068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.941068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.941068 (E_RNA) where: Base-Base interactions energy: -680.912 where: short stacking energy: -279.622 Base-Backbone interact. energy: -0.715 local terms energy: -305.313970 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -88.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -963.236181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.236181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.236181 (E_RNA) where: Base-Base interactions energy: -681.180 where: short stacking energy: -283.158 Base-Backbone interact. energy: -0.292 local terms energy: -281.764053 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -917.177580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.177580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.177580 (E_RNA) where: Base-Base interactions energy: -636.984 where: short stacking energy: -276.714 Base-Backbone interact. energy: 2.378 local terms energy: -282.572200 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -854.709788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.709788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.709788 (E_RNA) where: Base-Base interactions energy: -605.315 where: short stacking energy: -246.917 Base-Backbone interact. energy: -1.222 local terms energy: -248.172697 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -62.827 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -805.454074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.454074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.454074 (E_RNA) where: Base-Base interactions energy: -538.133 where: short stacking energy: -229.150 Base-Backbone interact. energy: -0.891 local terms energy: -266.430534 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -68.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -740.559912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.559912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.559912 (E_RNA) where: Base-Base interactions energy: -508.459 where: short stacking energy: -221.578 Base-Backbone interact. energy: -1.411 local terms energy: -230.690307 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -65.457 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -586.412955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412955 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -183.361 Base-Backbone interact. energy: -1.428 local terms energy: -197.691365 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -457.791451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.791451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.791451 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -131.511 Base-Backbone interact. energy: 2.093 local terms energy: -180.341043 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -21.643 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -240.938819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.938819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.938819 (E_RNA) where: Base-Base interactions energy: -86.610 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.908 local terms energy: -153.421551 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: 13.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1010.390091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.390091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.390091 (E_RNA) where: Base-Base interactions energy: -707.306 where: short stacking energy: -302.764 Base-Backbone interact. energy: -2.960 local terms energy: -300.123932 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -87.140 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -993.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.144120 (E_RNA) where: Base-Base interactions energy: -696.772 where: short stacking energy: -290.304 Base-Backbone interact. energy: 0.647 local terms energy: -297.019091 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -84.322 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -959.899418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.899418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.899418 (E_RNA) where: Base-Base interactions energy: -672.018 where: short stacking energy: -289.241 Base-Backbone interact. energy: 0.508 local terms energy: -288.389252 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -924.748916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.748916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.748916 (E_RNA) where: Base-Base interactions energy: -663.571 where: short stacking energy: -272.681 Base-Backbone interact. energy: -1.406 local terms energy: -259.772487 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -851.926302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.926302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.926302 (E_RNA) where: Base-Base interactions energy: -592.610 where: short stacking energy: -240.654 Base-Backbone interact. energy: -2.355 local terms energy: -256.960960 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -769.852360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.852360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.852360 (E_RNA) where: Base-Base interactions energy: -517.204 where: short stacking energy: -230.748 Base-Backbone interact. energy: -0.623 local terms energy: -252.025074 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -747.261332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.261332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.261332 (E_RNA) where: Base-Base interactions energy: -510.342 where: short stacking energy: -239.675 Base-Backbone interact. energy: -1.417 local terms energy: -235.501766 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -573.522688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.522688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.522688 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -162.297 Base-Backbone interact. energy: 1.964 local terms energy: -222.928918 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -512.839919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.839919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.839919 (E_RNA) where: Base-Base interactions energy: -320.806 where: short stacking energy: -159.397 Base-Backbone interact. energy: -1.144 local terms energy: -190.889702 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -27.887 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -241.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.982881 (E_RNA) where: Base-Base interactions energy: -97.713 where: short stacking energy: -81.312 Base-Backbone interact. energy: 0.838 local terms energy: -145.107040 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1005.598089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.598089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.598089 (E_RNA) where: Base-Base interactions energy: -695.873 where: short stacking energy: -306.320 Base-Backbone interact. energy: -0.416 local terms energy: -309.308754 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -92.068 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -996.304183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.304183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.304183 (E_RNA) where: Base-Base interactions energy: -693.174 where: short stacking energy: -296.843 Base-Backbone interact. energy: -0.660 local terms energy: -302.470406 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -935.712619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.712619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.712619 (E_RNA) where: Base-Base interactions energy: -650.110 where: short stacking energy: -300.920 Base-Backbone interact. energy: 0.082 local terms energy: -285.684732 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -932.365610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.365610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.365610 (E_RNA) where: Base-Base interactions energy: -660.163 where: short stacking energy: -275.522 Base-Backbone interact. energy: -2.554 local terms energy: -269.649491 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -834.750476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.750476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.750476 (E_RNA) where: Base-Base interactions energy: -585.552 where: short stacking energy: -236.860 Base-Backbone interact. energy: -2.151 local terms energy: -247.048343 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -758.665724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.665724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.665724 (E_RNA) where: Base-Base interactions energy: -524.785 where: short stacking energy: -256.523 Base-Backbone interact. energy: -0.215 local terms energy: -233.665357 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -58.939 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: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -758.061665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.061665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.061665 (E_RNA) where: Base-Base interactions energy: -501.761 where: short stacking energy: -213.471 Base-Backbone interact. energy: -2.800 local terms energy: -253.501193 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -538.829041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.829041 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -177.428 Base-Backbone interact. energy: 2.111 local terms energy: -183.048206 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -556.675399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.675399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675399 (E_RNA) where: Base-Base interactions energy: -366.422 where: short stacking energy: -154.300 Base-Backbone interact. energy: 3.387 local terms energy: -193.640725 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -311.278382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.278382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.278382 (E_RNA) where: Base-Base interactions energy: -156.383 where: short stacking energy: -91.155 Base-Backbone interact. energy: -1.588 local terms energy: -153.307531 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: 9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -990.096483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.096483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.096483 (E_RNA) where: Base-Base interactions energy: -678.826 where: short stacking energy: -289.605 Base-Backbone interact. energy: -1.409 local terms energy: -309.861628 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -84.976 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -988.796646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.796646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.796646 (E_RNA) where: Base-Base interactions energy: -687.990 where: short stacking energy: -288.956 Base-Backbone interact. energy: -1.055 local terms energy: -299.751367 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -92.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -913.401744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.401744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.401744 (E_RNA) where: Base-Base interactions energy: -633.710 where: short stacking energy: -275.081 Base-Backbone interact. energy: 2.184 local terms energy: -281.875610 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -79.052 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: 232 Temperature: 1.050000 Total energy: -921.681035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.681035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.681035 (E_RNA) where: Base-Base interactions energy: -649.004 where: short stacking energy: -258.083 Base-Backbone interact. energy: -1.999 local terms energy: -270.678894 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -825.849041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.849041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.849041 (E_RNA) where: Base-Base interactions energy: -564.955 where: short stacking energy: -236.580 Base-Backbone interact. energy: -3.655 local terms energy: -257.239378 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -64.278 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -761.485337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.485337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.485337 (E_RNA) where: Base-Base interactions energy: -502.590 where: short stacking energy: -229.601 Base-Backbone interact. energy: -1.979 local terms energy: -256.916813 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -783.593079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.593079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.593079 (E_RNA) where: Base-Base interactions energy: -524.703 where: short stacking energy: -240.934 Base-Backbone interact. energy: -0.710 local terms energy: -258.179999 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -491.022001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.022001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022001 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.630 local terms energy: -179.170511 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -505.590756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.590756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.590756 (E_RNA) where: Base-Base interactions energy: -324.955 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.414 local terms energy: -180.221220 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -299.083619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.083619 (E_RNA) where: Base-Base interactions energy: -146.749 where: short stacking energy: -106.020 Base-Backbone interact. energy: 2.053 local terms energy: -154.387384 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1004.792446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.792446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.792446 (E_RNA) where: Base-Base interactions energy: -688.136 where: short stacking energy: -276.917 Base-Backbone interact. energy: -1.424 local terms energy: -315.233218 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -89.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -984.425528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.425528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.425528 (E_RNA) where: Base-Base interactions energy: -683.945 where: short stacking energy: -306.703 Base-Backbone interact. energy: 1.115 local terms energy: -301.595659 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -89.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -893.919888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.919888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.919888 (E_RNA) where: Base-Base interactions energy: -622.987 where: short stacking energy: -286.704 Base-Backbone interact. energy: 0.334 local terms energy: -271.266859 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -895.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.166445 (E_RNA) where: Base-Base interactions energy: -633.019 where: short stacking energy: -255.253 Base-Backbone interact. energy: -1.762 local terms energy: -260.385588 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -854.488908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.488908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.488908 (E_RNA) where: Base-Base interactions energy: -604.614 where: short stacking energy: -261.184 Base-Backbone interact. energy: -1.856 local terms energy: -248.018352 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -70.919 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -810.115354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.115354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.115354 (E_RNA) where: Base-Base interactions energy: -555.586 where: short stacking energy: -239.181 Base-Backbone interact. energy: -0.522 local terms energy: -254.006741 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -753.558825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.558825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.558825 (E_RNA) where: Base-Base interactions energy: -507.382 where: short stacking energy: -228.735 Base-Backbone interact. energy: -0.809 local terms energy: -245.367785 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -60.304 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -570.638629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638629 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -173.775 Base-Backbone interact. energy: -0.851 local terms energy: -199.221117 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -511.908497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908497 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.157 local terms energy: -184.986436 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -281.581990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.581990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.581990 (E_RNA) where: Base-Base interactions energy: -140.881 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.339 local terms energy: -140.361833 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: 6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1014.183209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.183209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.183209 (E_RNA) where: Base-Base interactions energy: -713.708 where: short stacking energy: -293.844 Base-Backbone interact. energy: -2.052 local terms energy: -298.423681 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1016.370461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.370461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.370461 (E_RNA) where: Base-Base interactions energy: -703.424 where: short stacking energy: -301.389 Base-Backbone interact. energy: -0.869 local terms energy: -312.076895 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -94.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -934.221630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.221630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.221630 (E_RNA) where: Base-Base interactions energy: -654.740 where: short stacking energy: -279.491 Base-Backbone interact. energy: -3.521 local terms energy: -275.960279 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -76.366 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -870.132884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.132884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.132884 (E_RNA) where: Base-Base interactions energy: -597.778 where: short stacking energy: -269.898 Base-Backbone interact. energy: 0.641 local terms energy: -272.996420 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -76.298 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -866.307749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.307749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.307749 (E_RNA) where: Base-Base interactions energy: -606.781 where: short stacking energy: -261.042 Base-Backbone interact. energy: -0.468 local terms energy: -259.058485 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -773.721817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.721817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.721817 (E_RNA) where: Base-Base interactions energy: -525.789 where: short stacking energy: -226.442 Base-Backbone interact. energy: -1.081 local terms energy: -246.851460 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -682.061038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.061038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.061038 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -211.434 Base-Backbone interact. energy: 0.321 local terms energy: -232.952631 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -27.776 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -623.344620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.344620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.344620 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -185.986 Base-Backbone interact. energy: -0.919 local terms energy: -220.828760 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -505.729170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.729170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.729170 (E_RNA) where: Base-Base interactions energy: -309.213 where: short stacking energy: -161.509 Base-Backbone interact. energy: -1.015 local terms energy: -195.501566 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -296.227046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.227046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.227046 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -83.291 Base-Backbone interact. energy: -1.011 local terms energy: -155.752982 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: 6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1005.845679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.845679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.845679 (E_RNA) where: Base-Base interactions energy: -712.951 where: short stacking energy: -287.856 Base-Backbone interact. energy: -0.830 local terms energy: -292.064871 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -998.653790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.653790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.653790 (E_RNA) where: Base-Base interactions energy: -693.932 where: short stacking energy: -296.107 Base-Backbone interact. energy: 0.243 local terms energy: -304.964593 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -89.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -931.442983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.442983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.442983 (E_RNA) where: Base-Base interactions energy: -635.029 where: short stacking energy: -283.526 Base-Backbone interact. energy: -2.064 local terms energy: -294.350714 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -870.017878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.017878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.017878 (E_RNA) where: Base-Base interactions energy: -589.590 where: short stacking energy: -251.927 Base-Backbone interact. energy: -1.130 local terms energy: -279.298454 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -70.850 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -850.648817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.648817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.648817 (E_RNA) where: Base-Base interactions energy: -592.713 where: short stacking energy: -252.963 Base-Backbone interact. energy: 2.576 local terms energy: -260.511488 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -66.693 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -772.547669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.547669 (E_RNA) where: Base-Base interactions energy: -531.898 where: short stacking energy: -248.213 Base-Backbone interact. energy: 0.187 local terms energy: -240.836584 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -711.163946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.163946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.163946 (E_RNA) where: Base-Base interactions energy: -475.185 where: short stacking energy: -214.479 Base-Backbone interact. energy: -0.559 local terms energy: -235.419921 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -580.042145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042145 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -173.971 Base-Backbone interact. energy: -1.393 local terms energy: -198.466469 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -39.079 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -532.288359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.288359 (E_RNA) where: Base-Base interactions energy: -341.760 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.791 local terms energy: -189.738184 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -261.474590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.474590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.474590 (E_RNA) where: Base-Base interactions energy: -117.073 where: short stacking energy: -90.987 Base-Backbone interact. energy: 1.667 local terms energy: -146.068930 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: 4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1014.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.373641 (E_RNA) where: Base-Base interactions energy: -711.477 where: short stacking energy: -308.745 Base-Backbone interact. energy: -1.486 local terms energy: -301.410988 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -68.804 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -87.687 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -998.821628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.821628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.821628 (E_RNA) where: Base-Base interactions energy: -708.260 where: short stacking energy: -301.106 Base-Backbone interact. energy: 1.821 local terms energy: -292.383051 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -88.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -887.809674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.809674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.809674 (E_RNA) where: Base-Base interactions energy: -597.270 where: short stacking energy: -263.285 Base-Backbone interact. energy: -1.386 local terms energy: -289.153377 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -911.270963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.270963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.270963 (E_RNA) where: Base-Base interactions energy: -658.752 where: short stacking energy: -262.839 Base-Backbone interact. energy: -1.054 local terms energy: -251.465603 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -852.711226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.711226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.711226 (E_RNA) where: Base-Base interactions energy: -578.463 where: short stacking energy: -261.659 Base-Backbone interact. energy: -0.264 local terms energy: -273.983702 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -76.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -797.306518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.306518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.306518 (E_RNA) where: Base-Base interactions energy: -556.982 where: short stacking energy: -236.635 Base-Backbone interact. energy: 1.287 local terms energy: -241.612013 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -65.349 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -707.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.590417 (E_RNA) where: Base-Base interactions energy: -466.296 where: short stacking energy: -213.042 Base-Backbone interact. energy: -0.916 local terms energy: -240.378666 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -54.324 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -606.803058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803058 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.575 local terms energy: -206.444064 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -524.472471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.472471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.472471 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -166.713 Base-Backbone interact. energy: -2.002 local terms energy: -187.833507 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -27.856 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -254.686616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.686616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.686616 (E_RNA) where: Base-Base interactions energy: -109.320 where: short stacking energy: -82.885 Base-Backbone interact. energy: -1.564 local terms energy: -143.802776 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: 6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -999.354934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.354934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.354934 (E_RNA) where: Base-Base interactions energy: -694.454 where: short stacking energy: -305.308 Base-Backbone interact. energy: 1.089 local terms energy: -305.989490 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -83.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -979.639176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.639176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.639176 (E_RNA) where: Base-Base interactions energy: -681.242 where: short stacking energy: -295.489 Base-Backbone interact. energy: -1.798 local terms energy: -296.599017 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -87.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -902.130137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.130137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.130137 (E_RNA) where: Base-Base interactions energy: -620.066 where: short stacking energy: -273.652 Base-Backbone interact. energy: -0.985 local terms energy: -281.079418 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -77.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -901.353804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.353804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.353804 (E_RNA) where: Base-Base interactions energy: -637.031 where: short stacking energy: -276.654 Base-Backbone interact. energy: -1.141 local terms energy: -263.181673 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -76.732 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -900.874378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.874378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.874378 (E_RNA) where: Base-Base interactions energy: -656.066 where: short stacking energy: -269.915 Base-Backbone interact. energy: -1.307 local terms energy: -243.501997 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -70.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -781.371616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.371616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.371616 (E_RNA) where: Base-Base interactions energy: -536.799 where: short stacking energy: -234.152 Base-Backbone interact. energy: -0.437 local terms energy: -244.135573 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -68.824 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -695.296080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.296080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.296080 (E_RNA) where: Base-Base interactions energy: -466.237 where: short stacking energy: -193.221 Base-Backbone interact. energy: -2.643 local terms energy: -226.416038 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -631.495157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.495157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.495157 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -212.488 Base-Backbone interact. energy: 13.194 local terms energy: -222.587661 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -20.855 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -506.770011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.770011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770011 (E_RNA) where: Base-Base interactions energy: -328.620 where: short stacking energy: -152.593 Base-Backbone interact. energy: 1.045 local terms energy: -179.194558 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -28.028 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -271.013778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.013778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.013778 (E_RNA) where: Base-Base interactions energy: -101.491 where: short stacking energy: -74.938 Base-Backbone interact. energy: -1.346 local terms energy: -168.176624 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1003.726220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.726220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.726220 (E_RNA) where: Base-Base interactions energy: -693.739 where: short stacking energy: -304.420 Base-Backbone interact. energy: -1.106 local terms energy: -308.881286 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -987.431625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.431625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.431625 (E_RNA) where: Base-Base interactions energy: -683.112 where: short stacking energy: -300.564 Base-Backbone interact. energy: -1.342 local terms energy: -302.977770 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -82.395 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -933.105214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.105214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.105214 (E_RNA) where: Base-Base interactions energy: -651.209 where: short stacking energy: -284.216 Base-Backbone interact. energy: -0.496 local terms energy: -281.400411 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -79.871 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -902.596937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.596937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.596937 (E_RNA) where: Base-Base interactions energy: -617.257 where: short stacking energy: -268.358 Base-Backbone interact. energy: -0.377 local terms energy: -284.962710 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -905.673154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.673154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.673154 (E_RNA) where: Base-Base interactions energy: -634.138 where: short stacking energy: -249.444 Base-Backbone interact. energy: -3.363 local terms energy: -268.172112 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -752.390742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.390742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.390742 (E_RNA) where: Base-Base interactions energy: -502.607 where: short stacking energy: -207.515 Base-Backbone interact. energy: -0.055 local terms energy: -249.728371 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -61.806 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -720.983108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.983108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.983108 (E_RNA) where: Base-Base interactions energy: -497.150 where: short stacking energy: -195.023 Base-Backbone interact. energy: -2.279 local terms energy: -221.553736 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -34.100 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -592.374723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374723 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -185.188 Base-Backbone interact. energy: -1.876 local terms energy: -206.543079 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -33.922 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -503.470041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470041 (E_RNA) where: Base-Base interactions energy: -324.549 where: short stacking energy: -154.470 Base-Backbone interact. energy: 4.648 local terms energy: -183.568785 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -240.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.316565 (E_RNA) where: Base-Base interactions energy: -86.997 where: short stacking energy: -78.157 Base-Backbone interact. energy: -2.039 local terms energy: -151.280603 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: 7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -996.238723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.238723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.238723 (E_RNA) where: Base-Base interactions energy: -696.549 where: short stacking energy: -304.942 Base-Backbone interact. energy: 0.124 local terms energy: -299.814096 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -85.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -987.199459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.199459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.199459 (E_RNA) where: Base-Base interactions energy: -698.810 where: short stacking energy: -297.590 Base-Backbone interact. energy: -0.337 local terms energy: -288.053019 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -84.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -938.119528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.119528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.119528 (E_RNA) where: Base-Base interactions energy: -653.664 where: short stacking energy: -284.624 Base-Backbone interact. energy: -1.377 local terms energy: -283.079044 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -87.163 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -912.208042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.208042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.208042 (E_RNA) where: Base-Base interactions energy: -647.346 where: short stacking energy: -245.479 Base-Backbone interact. energy: -1.776 local terms energy: -263.085582 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -848.940588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.940588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.940588 (E_RNA) where: Base-Base interactions energy: -588.724 where: short stacking energy: -234.718 Base-Backbone interact. energy: 0.496 local terms energy: -260.712433 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -66.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -790.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.977917 (E_RNA) where: Base-Base interactions energy: -524.456 where: short stacking energy: -226.185 Base-Backbone interact. energy: -1.950 local terms energy: -264.572353 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -688.662765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.662765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.662765 (E_RNA) where: Base-Base interactions energy: -464.886 where: short stacking energy: -225.071 Base-Backbone interact. energy: 0.630 local terms energy: -224.407009 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -563.167419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167419 (E_RNA) where: Base-Base interactions energy: -361.685 where: short stacking energy: -172.012 Base-Backbone interact. energy: 0.046 local terms energy: -201.528068 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -494.935630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935630 (E_RNA) where: Base-Base interactions energy: -315.597 where: short stacking energy: -157.733 Base-Backbone interact. energy: -1.619 local terms energy: -177.719346 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -274.462824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.462824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.462824 (E_RNA) where: Base-Base interactions energy: -136.626 where: short stacking energy: -119.649 Base-Backbone interact. energy: 0.198 local terms energy: -138.034828 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: 2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -993.005869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.005869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.005869 (E_RNA) where: Base-Base interactions energy: -698.735 where: short stacking energy: -295.254 Base-Backbone interact. energy: -1.774 local terms energy: -292.496501 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -975.514206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.514206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.514206 (E_RNA) where: Base-Base interactions energy: -680.776 where: short stacking energy: -280.392 Base-Backbone interact. energy: 2.587 local terms energy: -297.324994 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -86.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -966.487721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.487721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.487721 (E_RNA) where: Base-Base interactions energy: -669.653 where: short stacking energy: -285.754 Base-Backbone interact. energy: -1.659 local terms energy: -295.175965 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -86.877 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -915.579386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.579386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.579386 (E_RNA) where: Base-Base interactions energy: -629.560 where: short stacking energy: -265.571 Base-Backbone interact. energy: -2.853 local terms energy: -283.166730 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -76.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -846.586936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.586936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.586936 (E_RNA) where: Base-Base interactions energy: -590.307 where: short stacking energy: -230.034 Base-Backbone interact. energy: -2.479 local terms energy: -253.801377 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -57.678 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -811.158692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.158692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.158692 (E_RNA) where: Base-Base interactions energy: -555.038 where: short stacking energy: -246.334 Base-Backbone interact. energy: -0.207 local terms energy: -255.913366 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -696.517993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.517993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.517993 (E_RNA) where: Base-Base interactions energy: -451.081 where: short stacking energy: -224.755 Base-Backbone interact. energy: -1.417 local terms energy: -244.019989 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -611.784271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.784271 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -191.131 Base-Backbone interact. energy: -0.323 local terms energy: -216.752269 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -547.477130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.477130 (E_RNA) where: Base-Base interactions energy: -352.111 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.681 local terms energy: -194.684630 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -262.490772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.490772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.490772 (E_RNA) where: Base-Base interactions energy: -114.328 where: short stacking energy: -96.942 Base-Backbone interact. energy: -1.598 local terms energy: -146.565420 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -10.784 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1007.981865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.981865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.981865 (E_RNA) where: Base-Base interactions energy: -702.701 where: short stacking energy: -309.944 Base-Backbone interact. energy: -1.463 local terms energy: -303.818375 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -80.872 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -990.979030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.979030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.979030 (E_RNA) where: Base-Base interactions energy: -687.364 where: short stacking energy: -295.126 Base-Backbone interact. energy: 0.538 local terms energy: -304.152865 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -81.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -978.340781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.340781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.340781 (E_RNA) where: Base-Base interactions energy: -692.501 where: short stacking energy: -295.786 Base-Backbone interact. energy: -1.858 local terms energy: -283.981694 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -86.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -912.351236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.351236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.351236 (E_RNA) where: Base-Base interactions energy: -640.316 where: short stacking energy: -272.112 Base-Backbone interact. energy: -1.679 local terms energy: -270.355920 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -863.505953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.505953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.505953 (E_RNA) where: Base-Base interactions energy: -587.879 where: short stacking energy: -257.776 Base-Backbone interact. energy: -1.201 local terms energy: -274.425653 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -787.496472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.496472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.496472 (E_RNA) where: Base-Base interactions energy: -529.941 where: short stacking energy: -230.582 Base-Backbone interact. energy: -2.884 local terms energy: -254.671428 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -709.352428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.352428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.352428 (E_RNA) where: Base-Base interactions energy: -483.675 where: short stacking energy: -204.570 Base-Backbone interact. energy: -1.166 local terms energy: -224.510727 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -33.804 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -578.641299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641299 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -185.697 Base-Backbone interact. energy: 0.088 local terms energy: -196.835342 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -570.984240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984240 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -178.821 Base-Backbone interact. energy: -1.580 local terms energy: -202.568638 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -41.671 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -270.907962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.907962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.907962 (E_RNA) where: Base-Base interactions energy: -126.160 where: short stacking energy: -114.086 Base-Backbone interact. energy: 6.412 local terms energy: -151.160456 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1016.283593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.283593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.283593 (E_RNA) where: Base-Base interactions energy: -713.325 where: short stacking energy: -298.597 Base-Backbone interact. energy: -1.132 local terms energy: -301.826481 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -83.670 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -976.180523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.180523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.180523 (E_RNA) where: Base-Base interactions energy: -671.697 where: short stacking energy: -299.563 Base-Backbone interact. energy: -0.403 local terms energy: -304.080224 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -88.858 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: 242 Temperature: 1.000000 Total energy: -979.615921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.615921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.615921 (E_RNA) where: Base-Base interactions energy: -697.832 where: short stacking energy: -281.627 Base-Backbone interact. energy: -2.034 local terms energy: -279.750685 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -87.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -895.826271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.826271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.826271 (E_RNA) where: Base-Base interactions energy: -652.697 where: short stacking energy: -256.051 Base-Backbone interact. energy: -1.048 local terms energy: -242.081503 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -75.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -862.432021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.432021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.432021 (E_RNA) where: Base-Base interactions energy: -600.187 where: short stacking energy: -255.799 Base-Backbone interact. energy: -1.655 local terms energy: -260.589866 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -64.520 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -776.795911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.795911 (E_RNA) where: Base-Base interactions energy: -539.902 where: short stacking energy: -238.114 Base-Backbone interact. energy: 3.346 local terms energy: -240.240060 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -740.155589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.155589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.155589 (E_RNA) where: Base-Base interactions energy: -484.083 where: short stacking energy: -221.207 Base-Backbone interact. energy: -0.560 local terms energy: -255.512127 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -61.258 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -587.413981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413981 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -175.190 Base-Backbone interact. energy: 2.205 local terms energy: -175.016286 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -24.589 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -529.586487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.586487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.586487 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -155.499 Base-Backbone interact. energy: -1.318 local terms energy: -190.101430 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -31.153 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -260.381569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.381569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.381569 (E_RNA) where: Base-Base interactions energy: -108.475 where: short stacking energy: -76.831 Base-Backbone interact. energy: -1.862 local terms energy: -150.044557 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1021.270326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.270326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.270326 (E_RNA) where: Base-Base interactions energy: -711.535 where: short stacking energy: -312.253 Base-Backbone interact. energy: -1.213 local terms energy: -308.522642 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -87.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1011.960156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.960156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.960156 (E_RNA) where: Base-Base interactions energy: -699.775 where: short stacking energy: -308.304 Base-Backbone interact. energy: -0.088 local terms energy: -312.096930 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -948.860455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.860455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.860455 (E_RNA) where: Base-Base interactions energy: -645.573 where: short stacking energy: -271.909 Base-Backbone interact. energy: -0.590 local terms energy: -302.697212 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -89.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -898.452956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.452956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.452956 (E_RNA) where: Base-Base interactions energy: -625.256 where: short stacking energy: -264.305 Base-Backbone interact. energy: -1.290 local terms energy: -271.906836 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -863.798357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.798357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.798357 (E_RNA) where: Base-Base interactions energy: -617.976 where: short stacking energy: -267.151 Base-Backbone interact. energy: 0.081 local terms energy: -245.903238 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -65.728 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -796.499751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.499751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.499751 (E_RNA) where: Base-Base interactions energy: -547.543 where: short stacking energy: -235.239 Base-Backbone interact. energy: 0.664 local terms energy: -249.621696 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -66.663 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: 243 Temperature: 1.200000 Total energy: -713.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.829802 (E_RNA) where: Base-Base interactions energy: -486.909 where: short stacking energy: -209.871 Base-Backbone interact. energy: -0.203 local terms energy: -226.718092 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -608.429726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.429726 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -187.251 Base-Backbone interact. energy: -1.526 local terms energy: -203.880417 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -553.521182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521182 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -184.732 Base-Backbone interact. energy: -0.454 local terms energy: -185.072179 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -241.179435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.179435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.179435 (E_RNA) where: Base-Base interactions energy: -88.603 where: short stacking energy: -79.769 Base-Backbone interact. energy: -1.013 local terms energy: -151.563672 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: 6.884 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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1015.484786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.484786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.484786 (E_RNA) where: Base-Base interactions energy: -705.084 where: short stacking energy: -286.672 Base-Backbone interact. energy: -0.750 local terms energy: -309.650805 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -85.023 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -976.230680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.230680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.230680 (E_RNA) where: Base-Base interactions energy: -682.903 where: short stacking energy: -290.138 Base-Backbone interact. energy: 0.752 local terms energy: -294.079175 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -965.840471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.840471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.840471 (E_RNA) where: Base-Base interactions energy: -678.741 where: short stacking energy: -290.906 Base-Backbone interact. energy: -0.828 local terms energy: -286.271898 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -84.459 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -895.230120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.230120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.230120 (E_RNA) where: Base-Base interactions energy: -633.594 where: short stacking energy: -265.175 Base-Backbone interact. energy: 0.080 local terms energy: -261.715892 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -69.051 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -868.155228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.155228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.155228 (E_RNA) where: Base-Base interactions energy: -607.612 where: short stacking energy: -257.779 Base-Backbone interact. energy: -1.906 local terms energy: -258.637581 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -810.487969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.487969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.487969 (E_RNA) where: Base-Base interactions energy: -556.456 where: short stacking energy: -236.925 Base-Backbone interact. energy: -0.963 local terms energy: -253.068624 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -759.604258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.604258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.604258 (E_RNA) where: Base-Base interactions energy: -500.581 where: short stacking energy: -212.166 Base-Backbone interact. energy: -2.857 local terms energy: -256.166493 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -567.814299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814299 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -174.530 Base-Backbone interact. energy: 0.145 local terms energy: -187.040131 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -521.935424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935424 (E_RNA) where: Base-Base interactions energy: -306.472 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.708 local terms energy: -214.755717 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -33.999 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -259.212607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.212607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212607 (E_RNA) where: Base-Base interactions energy: -97.254 where: short stacking energy: -85.700 Base-Backbone interact. energy: -0.905 local terms energy: -161.053579 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1013.615246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.615246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.615246 (E_RNA) where: Base-Base interactions energy: -708.942 where: short stacking energy: -306.394 Base-Backbone interact. energy: -3.393 local terms energy: -301.281062 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -986.550071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.550071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.550071 (E_RNA) where: Base-Base interactions energy: -673.968 where: short stacking energy: -301.074 Base-Backbone interact. energy: -0.275 local terms energy: -312.306767 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -92.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -982.878787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.878787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.878787 (E_RNA) where: Base-Base interactions energy: -697.889 where: short stacking energy: -300.946 Base-Backbone interact. energy: -0.735 local terms energy: -284.254402 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -87.296 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: 245 Temperature: 1.050000 Total energy: -835.326380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.326380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.326380 (E_RNA) where: Base-Base interactions energy: -572.251 where: short stacking energy: -247.276 Base-Backbone interact. energy: 1.253 local terms energy: -264.327791 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -67.605 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -869.400371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.400371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.400371 (E_RNA) where: Base-Base interactions energy: -619.303 where: short stacking energy: -256.171 Base-Backbone interact. energy: 0.202 local terms energy: -250.299260 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -69.274 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -816.837801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.837801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.837801 (E_RNA) where: Base-Base interactions energy: -552.385 where: short stacking energy: -239.359 Base-Backbone interact. energy: -1.332 local terms energy: -263.120014 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -69.529 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -764.133777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.133777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.133777 (E_RNA) where: Base-Base interactions energy: -529.276 where: short stacking energy: -230.006 Base-Backbone interact. energy: 1.869 local terms energy: -236.726676 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -629.120869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.120869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.120869 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -196.171 Base-Backbone interact. energy: 0.125 local terms energy: -221.236066 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -520.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.489254 (E_RNA) where: Base-Base interactions energy: -313.783 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.314 local terms energy: -206.392104 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -259.231724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.231724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.231724 (E_RNA) where: Base-Base interactions energy: -98.245 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.521 local terms energy: -160.465654 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -24.584 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: 246 Temperature: 0.900000 Total energy: -1014.471665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.471665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.471665 (E_RNA) where: Base-Base interactions energy: -705.197 where: short stacking energy: -301.865 Base-Backbone interact. energy: -2.133 local terms energy: -307.141792 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -91.468 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -991.886534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.886534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.886534 (E_RNA) where: Base-Base interactions energy: -692.430 where: short stacking energy: -301.321 Base-Backbone interact. energy: -1.681 local terms energy: -297.776030 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -87.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -984.455161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.455161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.455161 (E_RNA) where: Base-Base interactions energy: -689.339 where: short stacking energy: -303.319 Base-Backbone interact. energy: 0.812 local terms energy: -295.928434 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -64.614 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -91.485 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: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -844.110692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.110692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.110692 (E_RNA) where: Base-Base interactions energy: -579.796 where: short stacking energy: -249.364 Base-Backbone interact. energy: -0.492 local terms energy: -263.822304 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -69.228 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -837.469731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.469731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.469731 (E_RNA) where: Base-Base interactions energy: -581.243 where: short stacking energy: -249.935 Base-Backbone interact. energy: 0.418 local terms energy: -256.644487 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -64.778 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -838.786073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.786073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.786073 (E_RNA) where: Base-Base interactions energy: -573.076 where: short stacking energy: -258.299 Base-Backbone interact. energy: -1.383 local terms energy: -264.326873 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -766.641386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.641386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.641386 (E_RNA) where: Base-Base interactions energy: -514.544 where: short stacking energy: -235.805 Base-Backbone interact. energy: -2.599 local terms energy: -249.498685 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -636.004733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.004733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.004733 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -183.009 Base-Backbone interact. energy: -1.801 local terms energy: -201.394900 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -548.311804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311804 (E_RNA) where: Base-Base interactions energy: -322.577 where: short stacking energy: -155.622 Base-Backbone interact. energy: -1.516 local terms energy: -224.218693 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -259.723468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.723468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.723468 (E_RNA) where: Base-Base interactions energy: -101.420 where: short stacking energy: -82.294 Base-Backbone interact. energy: 0.025 local terms energy: -158.327846 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1009.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.851847 (E_RNA) where: Base-Base interactions energy: -704.850 where: short stacking energy: -293.000 Base-Backbone interact. energy: -1.950 local terms energy: -303.051728 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -90.753 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -991.025070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.025070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.025070 (E_RNA) where: Base-Base interactions energy: -685.778 where: short stacking energy: -301.019 Base-Backbone interact. energy: -1.540 local terms energy: -303.707545 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -90.193 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -982.941505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.941505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.941505 (E_RNA) where: Base-Base interactions energy: -682.199 where: short stacking energy: -301.619 Base-Backbone interact. energy: -2.222 local terms energy: -298.520634 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -867.551103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.551103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.551103 (E_RNA) where: Base-Base interactions energy: -597.501 where: short stacking energy: -270.123 Base-Backbone interact. energy: -1.291 local terms energy: -268.758330 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -72.705 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: 247 Temperature: 1.100000 Total energy: -831.770790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.770790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.770790 (E_RNA) where: Base-Base interactions energy: -572.387 where: short stacking energy: -246.190 Base-Backbone interact. energy: -1.153 local terms energy: -258.230449 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -75.462 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -813.151335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.151335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.151335 (E_RNA) where: Base-Base interactions energy: -554.437 where: short stacking energy: -244.899 Base-Backbone interact. energy: -1.404 local terms energy: -257.309743 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -748.070460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.070460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.070460 (E_RNA) where: Base-Base interactions energy: -524.949 where: short stacking energy: -249.578 Base-Backbone interact. energy: -0.843 local terms energy: -222.278468 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -630.524559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.524559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.524559 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -195.151 Base-Backbone interact. energy: 3.080 local terms energy: -201.333150 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -532.640668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.640668 (E_RNA) where: Base-Base interactions energy: -313.554 where: short stacking energy: -166.467 Base-Backbone interact. energy: 1.044 local terms energy: -220.131581 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -35.276 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -250.083775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.083775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.083775 (E_RNA) where: Base-Base interactions energy: -114.213 where: short stacking energy: -85.484 Base-Backbone interact. energy: 0.360 local terms energy: -136.229839 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: 9.983 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1007.586360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.586360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.586360 (E_RNA) where: Base-Base interactions energy: -683.614 where: short stacking energy: -293.128 Base-Backbone interact. energy: -0.336 local terms energy: -323.636982 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -94.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -984.411096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.411096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.411096 (E_RNA) where: Base-Base interactions energy: -692.263 where: short stacking energy: -290.458 Base-Backbone interact. energy: -1.372 local terms energy: -290.776693 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -87.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -982.738365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.738365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.738365 (E_RNA) where: Base-Base interactions energy: -689.204 where: short stacking energy: -290.187 Base-Backbone interact. energy: -3.873 local terms energy: -289.661519 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -899.183112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.183112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.183112 (E_RNA) where: Base-Base interactions energy: -619.222 where: short stacking energy: -260.991 Base-Backbone interact. energy: -2.266 local terms energy: -277.695641 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -71.938 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -831.236285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.236285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.236285 (E_RNA) where: Base-Base interactions energy: -585.989 where: short stacking energy: -256.344 Base-Backbone interact. energy: 0.741 local terms energy: -245.988742 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -69.805 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -794.483734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.483734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.483734 (E_RNA) where: Base-Base interactions energy: -549.397 where: short stacking energy: -267.602 Base-Backbone interact. energy: -1.260 local terms energy: -243.826029 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -746.543027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.543027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.543027 (E_RNA) where: Base-Base interactions energy: -501.741 where: short stacking energy: -228.680 Base-Backbone interact. energy: -1.762 local terms energy: -243.040464 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -642.618338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.618338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.618338 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -186.602 Base-Backbone interact. energy: -1.895 local terms energy: -221.158593 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -525.097599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.097599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.097599 (E_RNA) where: Base-Base interactions energy: -316.754 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.366 local terms energy: -207.977327 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -266.231782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.231782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.231782 (E_RNA) where: Base-Base interactions energy: -114.629 where: short stacking energy: -100.646 Base-Backbone interact. energy: 0.012 local terms energy: -151.614349 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1010.723096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.723096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.723096 (E_RNA) where: Base-Base interactions energy: -693.245 where: short stacking energy: -298.024 Base-Backbone interact. energy: -2.588 local terms energy: -314.889312 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -94.679 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -997.882393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.882393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.882393 (E_RNA) where: Base-Base interactions energy: -713.738 where: short stacking energy: -298.058 Base-Backbone interact. energy: -0.668 local terms energy: -283.475990 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -84.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -964.037052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.037052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.037052 (E_RNA) where: Base-Base interactions energy: -678.751 where: short stacking energy: -296.573 Base-Backbone interact. energy: -2.460 local terms energy: -282.826753 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -86.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -874.496141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.496141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.496141 (E_RNA) where: Base-Base interactions energy: -590.310 where: short stacking energy: -246.561 Base-Backbone interact. energy: -0.596 local terms energy: -283.590710 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -70.449 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -855.230724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.230724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.230724 (E_RNA) where: Base-Base interactions energy: -592.459 where: short stacking energy: -243.489 Base-Backbone interact. energy: -1.090 local terms energy: -261.681181 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -801.032024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.032024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.032024 (E_RNA) where: Base-Base interactions energy: -555.718 where: short stacking energy: -239.599 Base-Backbone interact. energy: -0.502 local terms energy: -244.811701 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -765.108814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.108814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.108814 (E_RNA) where: Base-Base interactions energy: -518.944 where: short stacking energy: -229.788 Base-Backbone interact. energy: -1.608 local terms energy: -244.556610 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -598.995302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995302 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -171.344 Base-Backbone interact. energy: -1.342 local terms energy: -207.877123 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -494.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334660 (E_RNA) where: Base-Base interactions energy: -305.910 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.065 local terms energy: -188.359086 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -242.397676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.397676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.397676 (E_RNA) where: Base-Base interactions energy: -91.190 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.275 local terms energy: -150.933088 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: 0.016 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1002.039717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.039717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.039717 (E_RNA) where: Base-Base interactions energy: -688.038 where: short stacking energy: -282.473 Base-Backbone interact. energy: -1.457 local terms energy: -312.544554 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -88.502 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -979.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.189747 (E_RNA) where: Base-Base interactions energy: -669.049 where: short stacking energy: -285.052 Base-Backbone interact. energy: -0.422 local terms energy: -309.718487 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -89.726 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -971.020515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.020515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.020515 (E_RNA) where: Base-Base interactions energy: -683.428 where: short stacking energy: -301.824 Base-Backbone interact. energy: -2.675 local terms energy: -284.917882 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -87.032 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -890.870169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.870169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.870169 (E_RNA) where: Base-Base interactions energy: -620.330 where: short stacking energy: -258.937 Base-Backbone interact. energy: -0.874 local terms energy: -269.666767 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -76.688 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -840.811161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.811161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.811161 (E_RNA) where: Base-Base interactions energy: -555.064 where: short stacking energy: -242.073 Base-Backbone interact. energy: -1.565 local terms energy: -284.182754 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -72.327 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -836.464140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.464140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.464140 (E_RNA) where: Base-Base interactions energy: -569.050 where: short stacking energy: -247.335 Base-Backbone interact. energy: -2.597 local terms energy: -264.816818 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -752.489809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.489809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.489809 (E_RNA) where: Base-Base interactions energy: -483.340 where: short stacking energy: -235.843 Base-Backbone interact. energy: -1.048 local terms energy: -268.102072 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -609.444964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.444964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.444964 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -193.114 Base-Backbone interact. energy: -0.848 local terms energy: -205.102516 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -40.336 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -539.800536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800536 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -159.276 Base-Backbone interact. energy: -1.001 local terms energy: -230.589217 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -270.988959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.988959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.988959 (E_RNA) where: Base-Base interactions energy: -101.478 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.608 local terms energy: -168.903035 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -10.729 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -992.065657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.065657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.065657 (E_RNA) where: Base-Base interactions energy: -683.333 where: short stacking energy: -287.766 Base-Backbone interact. energy: -1.787 local terms energy: -306.945489 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -985.434840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.434840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.434840 (E_RNA) where: Base-Base interactions energy: -692.970 where: short stacking energy: -309.976 Base-Backbone interact. energy: -0.813 local terms energy: -291.652069 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -48.382 tors. eta vs tors. theta energy: -87.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -974.942063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.942063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.942063 (E_RNA) where: Base-Base interactions energy: -685.307 where: short stacking energy: -308.816 Base-Backbone interact. energy: -0.774 local terms energy: -288.861089 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -91.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -874.817841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.817841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.817841 (E_RNA) where: Base-Base interactions energy: -592.792 where: short stacking energy: -260.528 Base-Backbone interact. energy: 2.273 local terms energy: -284.298618 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -75.425 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -867.258945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.258945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.258945 (E_RNA) where: Base-Base interactions energy: -595.701 where: short stacking energy: -253.086 Base-Backbone interact. energy: -1.797 local terms energy: -269.760875 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -73.939 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -781.430200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.430200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.430200 (E_RNA) where: Base-Base interactions energy: -528.294 where: short stacking energy: -237.105 Base-Backbone interact. energy: -0.494 local terms energy: -252.642052 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -68.117 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: 251 Temperature: 1.200000 Total energy: -791.179034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.179034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.179034 (E_RNA) where: Base-Base interactions energy: -551.661 where: short stacking energy: -227.883 Base-Backbone interact. energy: 0.179 local terms energy: -239.696819 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -59.483 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -644.708793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.708793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.708793 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -201.549 Base-Backbone interact. energy: 0.393 local terms energy: -206.656368 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -473.665416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.665416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.665416 (E_RNA) where: Base-Base interactions energy: -292.784 where: short stacking energy: -146.561 Base-Backbone interact. energy: 1.404 local terms energy: -182.285527 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -20.446 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -260.369095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.369095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.369095 (E_RNA) where: Base-Base interactions energy: -87.946 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.020 local terms energy: -172.402157 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -9.875 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1002.051808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.051808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.051808 (E_RNA) where: Base-Base interactions energy: -703.426 where: short stacking energy: -296.862 Base-Backbone interact. energy: 1.680 local terms energy: -300.305631 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1007.148901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.148901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.148901 (E_RNA) where: Base-Base interactions energy: -696.288 where: short stacking energy: -317.117 Base-Backbone interact. energy: -1.783 local terms energy: -309.077611 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -89.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -948.012162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.012162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.012162 (E_RNA) where: Base-Base interactions energy: -670.409 where: short stacking energy: -300.572 Base-Backbone interact. energy: -1.244 local terms energy: -276.359156 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -82.743 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -851.583295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.583295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.583295 (E_RNA) where: Base-Base interactions energy: -577.424 where: short stacking energy: -273.501 Base-Backbone interact. energy: 2.879 local terms energy: -277.039059 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -840.788760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.788760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.788760 (E_RNA) where: Base-Base interactions energy: -602.884 where: short stacking energy: -246.952 Base-Backbone interact. energy: -0.060 local terms energy: -237.845037 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -770.302601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.302601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.302601 (E_RNA) where: Base-Base interactions energy: -531.454 where: short stacking energy: -225.569 Base-Backbone interact. energy: -1.899 local terms energy: -236.949288 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -771.138244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.138244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.138244 (E_RNA) where: Base-Base interactions energy: -528.795 where: short stacking energy: -240.991 Base-Backbone interact. energy: -2.576 local terms energy: -239.766775 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -65.831 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -655.660207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.660207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.660207 (E_RNA) where: Base-Base interactions energy: -447.372 where: short stacking energy: -194.753 Base-Backbone interact. energy: -0.785 local terms energy: -207.503744 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -505.561856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.561856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561856 (E_RNA) where: Base-Base interactions energy: -303.384 where: short stacking energy: -168.952 Base-Backbone interact. energy: 1.016 local terms energy: -203.193935 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -246.393560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.393560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.393560 (E_RNA) where: Base-Base interactions energy: -99.223 where: short stacking energy: -79.157 Base-Backbone interact. energy: 2.298 local terms energy: -149.467934 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1030.728483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.728483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.728483 (E_RNA) where: Base-Base interactions energy: -714.964 where: short stacking energy: -313.206 Base-Backbone interact. energy: -1.740 local terms energy: -314.024375 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -92.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1002.544042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.544042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.544042 (E_RNA) where: Base-Base interactions energy: -686.931 where: short stacking energy: -307.644 Base-Backbone interact. energy: -1.473 local terms energy: -314.140177 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -87.560 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -977.257653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.257653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.257653 (E_RNA) where: Base-Base interactions energy: -684.237 where: short stacking energy: -297.155 Base-Backbone interact. energy: -0.921 local terms energy: -292.099761 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -86.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -873.679123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.679123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.679123 (E_RNA) where: Base-Base interactions energy: -602.514 where: short stacking energy: -245.356 Base-Backbone interact. energy: -2.612 local terms energy: -268.553353 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -66.281 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -833.107753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.107753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.107753 (E_RNA) where: Base-Base interactions energy: -574.968 where: short stacking energy: -248.238 Base-Backbone interact. energy: 0.300 local terms energy: -258.439628 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -71.701 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -802.345224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.345224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.345224 (E_RNA) where: Base-Base interactions energy: -551.083 where: short stacking energy: -227.655 Base-Backbone interact. energy: -0.821 local terms energy: -250.440579 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -733.283270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.283270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.283270 (E_RNA) where: Base-Base interactions energy: -494.691 where: short stacking energy: -220.778 Base-Backbone interact. energy: -0.667 local terms energy: -237.925048 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -627.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.143127 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -198.306 Base-Backbone interact. energy: -1.445 local terms energy: -213.995134 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -37.220 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: 253 Temperature: 1.300000 Total energy: -505.871134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.871134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.871134 (E_RNA) where: Base-Base interactions energy: -296.406 where: short stacking energy: -145.949 Base-Backbone interact. energy: -1.012 local terms energy: -208.453493 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -27.695 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -256.044251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.044251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.044251 (E_RNA) where: Base-Base interactions energy: -91.045 where: short stacking energy: -73.644 Base-Backbone interact. energy: 0.552 local terms energy: -165.551082 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1011.745120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.745120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.745120 (E_RNA) where: Base-Base interactions energy: -707.931 where: short stacking energy: -302.406 Base-Backbone interact. energy: -1.192 local terms energy: -302.622602 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -94.404 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -991.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.342794 (E_RNA) where: Base-Base interactions energy: -696.046 where: short stacking energy: -295.924 Base-Backbone interact. energy: -1.820 local terms energy: -293.476175 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -88.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -973.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.526015 (E_RNA) where: Base-Base interactions energy: -675.567 where: short stacking energy: -301.453 Base-Backbone interact. energy: 3.106 local terms energy: -301.065446 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -92.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -856.868614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.868614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.868614 (E_RNA) where: Base-Base interactions energy: -583.071 where: short stacking energy: -270.989 Base-Backbone interact. energy: -0.521 local terms energy: -273.277311 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -72.266 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -866.226370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.226370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.226370 (E_RNA) where: Base-Base interactions energy: -581.963 where: short stacking energy: -250.590 Base-Backbone interact. energy: 0.813 local terms energy: -285.076963 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -829.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.399640 (E_RNA) where: Base-Base interactions energy: -574.222 where: short stacking energy: -250.885 Base-Backbone interact. energy: -2.694 local terms energy: -252.483270 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -737.798330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.798330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.798330 (E_RNA) where: Base-Base interactions energy: -489.079 where: short stacking energy: -221.359 Base-Backbone interact. energy: -0.339 local terms energy: -248.380068 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -58.827 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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -695.239334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.239334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.239334 (E_RNA) where: Base-Base interactions energy: -472.611 where: short stacking energy: -185.214 Base-Backbone interact. energy: -0.044 local terms energy: -222.584581 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -46.954 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -525.429318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.429318 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -169.558 Base-Backbone interact. energy: 0.492 local terms energy: -196.917580 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -31.586 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -288.917292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.917292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.917292 (E_RNA) where: Base-Base interactions energy: -144.848 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.449 local terms energy: -143.621143 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1001.104043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.104043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.104043 (E_RNA) where: Base-Base interactions energy: -700.761 where: short stacking energy: -302.623 Base-Backbone interact. energy: -2.679 local terms energy: -297.663944 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -87.506 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -993.878615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.878615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.878615 (E_RNA) where: Base-Base interactions energy: -688.365 where: short stacking energy: -293.989 Base-Backbone interact. energy: -0.067 local terms energy: -305.446731 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -964.365249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.365249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.365249 (E_RNA) where: Base-Base interactions energy: -666.302 where: short stacking energy: -305.339 Base-Backbone interact. energy: -1.178 local terms energy: -296.885025 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -91.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -862.324163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.324163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.324163 (E_RNA) where: Base-Base interactions energy: -602.926 where: short stacking energy: -243.353 Base-Backbone interact. energy: -0.365 local terms energy: -259.033057 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -830.727304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.727304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.727304 (E_RNA) where: Base-Base interactions energy: -580.872 where: short stacking energy: -250.482 Base-Backbone interact. energy: -1.499 local terms energy: -248.355800 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -787.449961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.449961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.449961 (E_RNA) where: Base-Base interactions energy: -538.535 where: short stacking energy: -240.279 Base-Backbone interact. energy: 1.219 local terms energy: -250.133698 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -736.475024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.475024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.475024 (E_RNA) where: Base-Base interactions energy: -483.166 where: short stacking energy: -217.053 Base-Backbone interact. energy: -0.574 local terms energy: -252.734463 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -62.880 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: 255 Temperature: 1.250000 Total energy: -703.442911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.442911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.442911 (E_RNA) where: Base-Base interactions energy: -482.737 where: short stacking energy: -191.254 Base-Backbone interact. energy: -0.802 local terms energy: -219.904312 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -40.727 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: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -505.586670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586670 (E_RNA) where: Base-Base interactions energy: -310.552 where: short stacking energy: -158.166 Base-Backbone interact. energy: -1.816 local terms energy: -193.218194 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -29.493 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -261.447792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.447792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.447792 (E_RNA) where: Base-Base interactions energy: -98.400 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.676 local terms energy: -162.371290 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1015.169705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.169705 (E_RNA) where: Base-Base interactions energy: -707.598 where: short stacking energy: -305.222 Base-Backbone interact. energy: -1.388 local terms energy: -306.183381 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -64.265 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -91.985 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1000.965950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.965950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.965950 (E_RNA) where: Base-Base interactions energy: -701.880 where: short stacking energy: -295.690 Base-Backbone interact. energy: 0.152 local terms energy: -299.238518 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -946.274071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.274071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.274071 (E_RNA) where: Base-Base interactions energy: -665.877 where: short stacking energy: -277.388 Base-Backbone interact. energy: 1.781 local terms energy: -282.177547 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -86.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -866.358317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.358317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.358317 (E_RNA) where: Base-Base interactions energy: -598.535 where: short stacking energy: -236.824 Base-Backbone interact. energy: -1.929 local terms energy: -265.894647 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -64.398 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: 256 Temperature: 1.100000 Total energy: -833.608558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.608558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.608558 (E_RNA) where: Base-Base interactions energy: -567.135 where: short stacking energy: -238.457 Base-Backbone interact. energy: -2.845 local terms energy: -263.629217 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -61.029 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -808.237824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.237824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.237824 (E_RNA) where: Base-Base interactions energy: -552.067 where: short stacking energy: -273.198 Base-Backbone interact. energy: -0.421 local terms energy: -255.749841 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -82.533 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -739.745464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.745464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.745464 (E_RNA) where: Base-Base interactions energy: -491.451 where: short stacking energy: -220.403 Base-Backbone interact. energy: -3.142 local terms energy: -245.151642 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -654.830525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.830525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.830525 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -190.586 Base-Backbone interact. energy: 0.570 local terms energy: -209.569728 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -504.708867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708867 (E_RNA) where: Base-Base interactions energy: -303.118 where: short stacking energy: -153.088 Base-Backbone interact. energy: -1.713 local terms energy: -199.877016 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -25.746 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -236.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.398160 (E_RNA) where: Base-Base interactions energy: -118.786 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.973 local terms energy: -116.639097 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: 4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1023.219882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.219882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.219882 (E_RNA) where: Base-Base interactions energy: -715.195 where: short stacking energy: -314.372 Base-Backbone interact. energy: -0.532 local terms energy: -307.493145 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -87.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -987.855249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.855249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.855249 (E_RNA) where: Base-Base interactions energy: -688.012 where: short stacking energy: -304.465 Base-Backbone interact. energy: -0.691 local terms energy: -299.152421 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -91.671 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: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -972.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.175184 (E_RNA) where: Base-Base interactions energy: -678.851 where: short stacking energy: -295.837 Base-Backbone interact. energy: -0.385 local terms energy: -292.938403 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -86.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -854.390728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.390728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.390728 (E_RNA) where: Base-Base interactions energy: -594.263 where: short stacking energy: -257.931 Base-Backbone interact. energy: -1.620 local terms energy: -258.507626 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -876.419979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.419979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.419979 (E_RNA) where: Base-Base interactions energy: -601.343 where: short stacking energy: -254.497 Base-Backbone interact. energy: -0.720 local terms energy: -274.357582 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -72.000 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -827.778176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.778176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.778176 (E_RNA) where: Base-Base interactions energy: -549.242 where: short stacking energy: -272.169 Base-Backbone interact. energy: -1.730 local terms energy: -276.805748 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -84.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -751.627332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.627332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.627332 (E_RNA) where: Base-Base interactions energy: -521.240 where: short stacking energy: -232.715 Base-Backbone interact. energy: -0.099 local terms energy: -230.288958 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -656.282970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.282970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.282970 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -198.998 Base-Backbone interact. energy: -1.099 local terms energy: -216.472879 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -532.733069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.733069 (E_RNA) where: Base-Base interactions energy: -349.222 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.825 local terms energy: -182.686535 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -25.024 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -254.066411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.066411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.066411 (E_RNA) where: Base-Base interactions energy: -108.559 where: short stacking energy: -71.004 Base-Backbone interact. energy: 4.079 local terms energy: -149.585839 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: 1.190 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1002.292030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.292030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.292030 (E_RNA) where: Base-Base interactions energy: -688.066 where: short stacking energy: -290.229 Base-Backbone interact. energy: -0.488 local terms energy: -313.737800 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -91.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -985.861255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.861255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.861255 (E_RNA) where: Base-Base interactions energy: -679.430 where: short stacking energy: -280.984 Base-Backbone interact. energy: -0.347 local terms energy: -306.084842 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -93.464 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -970.759397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.759397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.759397 (E_RNA) where: Base-Base interactions energy: -673.317 where: short stacking energy: -287.495 Base-Backbone interact. energy: -1.439 local terms energy: -296.003438 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -88.140 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -850.471264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.471264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.471264 (E_RNA) where: Base-Base interactions energy: -595.184 where: short stacking energy: -248.313 Base-Backbone interact. energy: 3.887 local terms energy: -259.174743 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -61.506 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -831.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.543308 (E_RNA) where: Base-Base interactions energy: -565.319 where: short stacking energy: -245.955 Base-Backbone interact. energy: -1.018 local terms energy: -265.206663 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -836.918863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.918863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.918863 (E_RNA) where: Base-Base interactions energy: -571.555 where: short stacking energy: -239.288 Base-Backbone interact. energy: -0.803 local terms energy: -264.560155 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -67.049 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -717.839881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.839881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.839881 (E_RNA) where: Base-Base interactions energy: -483.920 where: short stacking energy: -210.134 Base-Backbone interact. energy: -2.928 local terms energy: -230.991417 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -54.754 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -629.214643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.214643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.214643 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -188.253 Base-Backbone interact. energy: -0.043 local terms energy: -210.758823 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -519.637013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.637013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637013 (E_RNA) where: Base-Base interactions energy: -313.041 where: short stacking energy: -156.200 Base-Backbone interact. energy: -1.523 local terms energy: -205.072561 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -305.527037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.527037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.527037 (E_RNA) where: Base-Base interactions energy: -163.203 where: short stacking energy: -104.445 Base-Backbone interact. energy: -1.534 local terms energy: -140.789827 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: 4.930 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1010.861300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.861300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.861300 (E_RNA) where: Base-Base interactions energy: -697.874 where: short stacking energy: -295.729 Base-Backbone interact. energy: -1.701 local terms energy: -311.286094 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -90.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -979.393359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.393359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.393359 (E_RNA) where: Base-Base interactions energy: -691.980 where: short stacking energy: -300.386 Base-Backbone interact. energy: -0.668 local terms energy: -286.745389 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -89.751 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: 259 Temperature: 1.000000 Total energy: -966.914030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.914030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.914030 (E_RNA) where: Base-Base interactions energy: -676.462 where: short stacking energy: -296.868 Base-Backbone interact. energy: -0.558 local terms energy: -289.893492 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -87.523 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -864.145541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.145541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.145541 (E_RNA) where: Base-Base interactions energy: -597.818 where: short stacking energy: -258.451 Base-Backbone interact. energy: -1.045 local terms energy: -265.282193 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -836.773749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.773749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.773749 (E_RNA) where: Base-Base interactions energy: -581.140 where: short stacking energy: -258.934 Base-Backbone interact. energy: -1.349 local terms energy: -254.284646 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -841.235996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.235996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.235996 (E_RNA) where: Base-Base interactions energy: -595.418 where: short stacking energy: -246.714 Base-Backbone interact. energy: -1.757 local terms energy: -244.060930 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -74.030 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -725.818856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.818856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.818856 (E_RNA) where: Base-Base interactions energy: -491.211 where: short stacking energy: -218.597 Base-Backbone interact. energy: -1.561 local terms energy: -233.046605 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -619.473299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.473299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.473299 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -181.390 Base-Backbone interact. energy: 1.605 local terms energy: -217.505190 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -38.497 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -527.075302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.075302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.075302 (E_RNA) where: Base-Base interactions energy: -340.639 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.312 local terms energy: -186.124554 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -32.723 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -323.533027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.533027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.533027 (E_RNA) where: Base-Base interactions energy: -169.647 where: short stacking energy: -101.636 Base-Backbone interact. energy: 0.193 local terms energy: -154.079215 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1012.591874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.591874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.591874 (E_RNA) where: Base-Base interactions energy: -707.016 where: short stacking energy: -311.028 Base-Backbone interact. energy: -1.267 local terms energy: -304.309334 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -91.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -969.604549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.604549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.604549 (E_RNA) where: Base-Base interactions energy: -675.981 where: short stacking energy: -294.952 Base-Backbone interact. energy: -0.878 local terms energy: -292.745735 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -86.354 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: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -980.824781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.824781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.824781 (E_RNA) where: Base-Base interactions energy: -674.724 where: short stacking energy: -292.583 Base-Backbone interact. energy: -1.511 local terms energy: -304.589956 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -856.454484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.454484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.454484 (E_RNA) where: Base-Base interactions energy: -583.644 where: short stacking energy: -253.413 Base-Backbone interact. energy: -2.258 local terms energy: -270.552434 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -870.296553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.296553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.296553 (E_RNA) where: Base-Base interactions energy: -593.079 where: short stacking energy: -261.257 Base-Backbone interact. energy: -0.626 local terms energy: -276.591934 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -79.781 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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -818.271616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.271616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.271616 (E_RNA) where: Base-Base interactions energy: -587.972 where: short stacking energy: -241.967 Base-Backbone interact. energy: 2.273 local terms energy: -232.572843 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -710.965026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.965026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.965026 (E_RNA) where: Base-Base interactions energy: -492.350 where: short stacking energy: -228.891 Base-Backbone interact. energy: -0.741 local terms energy: -217.874683 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -59.629 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: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -589.856909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856909 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -186.938 Base-Backbone interact. energy: -3.252 local terms energy: -208.684221 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -515.519126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.519126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519126 (E_RNA) where: Base-Base interactions energy: -320.409 where: short stacking energy: -148.157 Base-Backbone interact. energy: 2.179 local terms energy: -197.289002 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -297.323893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.323893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.323893 (E_RNA) where: Base-Base interactions energy: -152.356 where: short stacking energy: -96.907 Base-Backbone interact. energy: 1.315 local terms energy: -146.282304 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1016.543729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.543729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.543729 (E_RNA) where: Base-Base interactions energy: -705.595 where: short stacking energy: -296.957 Base-Backbone interact. energy: -0.824 local terms energy: -310.124287 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -83.845 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1002.199691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.199691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.199691 (E_RNA) where: Base-Base interactions energy: -702.350 where: short stacking energy: -308.509 Base-Backbone interact. energy: -1.053 local terms energy: -298.796628 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -89.683 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -955.981454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.981454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.981454 (E_RNA) where: Base-Base interactions energy: -665.833 where: short stacking energy: -284.370 Base-Backbone interact. energy: -0.205 local terms energy: -289.943338 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -84.359 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -869.468967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.468967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.468967 (E_RNA) where: Base-Base interactions energy: -603.687 where: short stacking energy: -257.864 Base-Backbone interact. energy: -1.670 local terms energy: -264.112127 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -839.175336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.175336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.175336 (E_RNA) where: Base-Base interactions energy: -601.568 where: short stacking energy: -244.068 Base-Backbone interact. energy: -1.498 local terms energy: -236.109956 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -59.872 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -809.930455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.930455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.930455 (E_RNA) where: Base-Base interactions energy: -559.517 where: short stacking energy: -226.227 Base-Backbone interact. energy: -3.529 local terms energy: -246.884746 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -715.037915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.037915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.037915 (E_RNA) where: Base-Base interactions energy: -475.262 where: short stacking energy: -203.208 Base-Backbone interact. energy: 1.948 local terms energy: -241.724157 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -56.949 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -610.262997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.262997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262997 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -183.556 Base-Backbone interact. energy: -2.026 local terms energy: -223.928545 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -514.988723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988723 (E_RNA) where: Base-Base interactions energy: -321.070 where: short stacking energy: -168.894 Base-Backbone interact. energy: 0.465 local terms energy: -194.383896 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -312.195630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.195630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.195630 (E_RNA) where: Base-Base interactions energy: -150.172 where: short stacking energy: -92.850 Base-Backbone interact. energy: 0.818 local terms energy: -162.841893 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1025.110001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.110001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.110001 (E_RNA) where: Base-Base interactions energy: -711.694 where: short stacking energy: -302.961 Base-Backbone interact. energy: -0.962 local terms energy: -312.453849 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -84.777 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: 262 Temperature: 0.950000 Total energy: -995.061648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.061648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.061648 (E_RNA) where: Base-Base interactions energy: -689.422 where: short stacking energy: -303.031 Base-Backbone interact. energy: -1.832 local terms energy: -303.808348 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -90.818 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: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -973.432516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.432516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.432516 (E_RNA) where: Base-Base interactions energy: -675.586 where: short stacking energy: -290.018 Base-Backbone interact. energy: 0.461 local terms energy: -298.307936 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -94.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -871.727828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.727828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.727828 (E_RNA) where: Base-Base interactions energy: -611.664 where: short stacking energy: -258.063 Base-Backbone interact. energy: 1.288 local terms energy: -261.351993 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -72.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -848.741261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.741261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.741261 (E_RNA) where: Base-Base interactions energy: -601.133 where: short stacking energy: -250.575 Base-Backbone interact. energy: 0.854 local terms energy: -248.462093 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -847.151889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.151889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.151889 (E_RNA) where: Base-Base interactions energy: -585.184 where: short stacking energy: -243.425 Base-Backbone interact. energy: -5.086 local terms energy: -256.882785 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -747.414077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.414077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.414077 (E_RNA) where: Base-Base interactions energy: -508.317 where: short stacking energy: -231.490 Base-Backbone interact. energy: -1.029 local terms energy: -238.068128 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -607.293906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.293906 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -185.720 Base-Backbone interact. energy: 0.770 local terms energy: -210.996809 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -40.449 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -526.076360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.076360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.076360 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -160.345 Base-Backbone interact. energy: 1.025 local terms energy: -184.689581 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -323.489379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.489379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.489379 (E_RNA) where: Base-Base interactions energy: -163.163 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.514 local terms energy: -159.812125 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1026.670113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.670113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.670113 (E_RNA) where: Base-Base interactions energy: -722.900 where: short stacking energy: -311.643 Base-Backbone interact. energy: -1.827 local terms energy: -301.942907 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -91.098 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -994.946951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.946951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.946951 (E_RNA) where: Base-Base interactions energy: -689.299 where: short stacking energy: -307.916 Base-Backbone interact. energy: -1.330 local terms energy: -304.317874 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -93.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -982.165717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.165717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.165717 (E_RNA) where: Base-Base interactions energy: -686.658 where: short stacking energy: -282.904 Base-Backbone interact. energy: -0.776 local terms energy: -294.731834 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -85.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -851.135276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.135276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.135276 (E_RNA) where: Base-Base interactions energy: -577.594 where: short stacking energy: -242.642 Base-Backbone interact. energy: -0.578 local terms energy: -272.962675 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -848.111940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.111940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.111940 (E_RNA) where: Base-Base interactions energy: -589.823 where: short stacking energy: -252.036 Base-Backbone interact. energy: 0.678 local terms energy: -258.966384 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -853.226827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.226827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.226827 (E_RNA) where: Base-Base interactions energy: -599.144 where: short stacking energy: -250.134 Base-Backbone interact. energy: -2.087 local terms energy: -251.995796 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -749.208797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.208797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.208797 (E_RNA) where: Base-Base interactions energy: -481.158 where: short stacking energy: -226.908 Base-Backbone interact. energy: -0.991 local terms energy: -267.060265 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -73.754 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -538.143290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.143290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.143290 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.739 local terms energy: -205.717830 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -563.223678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.223678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223678 (E_RNA) where: Base-Base interactions energy: -360.172 where: short stacking energy: -161.325 Base-Backbone interact. energy: -1.436 local terms energy: -201.615647 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -332.387462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.387462 (E_RNA) where: Base-Base interactions energy: -198.995 where: short stacking energy: -99.639 Base-Backbone interact. energy: 4.235 local terms energy: -137.627166 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: 2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1004.985329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.985329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.985329 (E_RNA) where: Base-Base interactions energy: -697.589 where: short stacking energy: -297.777 Base-Backbone interact. energy: -0.122 local terms energy: -307.273737 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -89.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -981.255607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.255607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.255607 (E_RNA) where: Base-Base interactions energy: -695.542 where: short stacking energy: -289.239 Base-Backbone interact. energy: -0.606 local terms energy: -285.107437 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -85.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -997.807246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.807246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.807246 (E_RNA) where: Base-Base interactions energy: -711.182 where: short stacking energy: -293.135 Base-Backbone interact. energy: -0.763 local terms energy: -285.861531 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -89.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -850.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.439160 (E_RNA) where: Base-Base interactions energy: -599.872 where: short stacking energy: -249.745 Base-Backbone interact. energy: -1.581 local terms energy: -248.986257 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -843.364853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.364853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.364853 (E_RNA) where: Base-Base interactions energy: -575.007 where: short stacking energy: -234.246 Base-Backbone interact. energy: -0.592 local terms energy: -267.766056 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -800.320214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.320214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.320214 (E_RNA) where: Base-Base interactions energy: -549.459 where: short stacking energy: -234.934 Base-Backbone interact. energy: -0.535 local terms energy: -250.326459 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -758.746401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.746401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.746401 (E_RNA) where: Base-Base interactions energy: -516.317 where: short stacking energy: -220.244 Base-Backbone interact. energy: -1.094 local terms energy: -241.335598 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -546.400681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400681 (E_RNA) where: Base-Base interactions energy: -334.029 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.687 local terms energy: -211.684925 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -33.621 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -580.201132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201132 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.836 local terms energy: -202.348656 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -321.104081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.104081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104081 (E_RNA) where: Base-Base interactions energy: -166.809 where: short stacking energy: -98.674 Base-Backbone interact. energy: 0.213 local terms energy: -154.507973 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1017.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.491449 (E_RNA) where: Base-Base interactions energy: -713.393 where: short stacking energy: -309.247 Base-Backbone interact. energy: -2.453 local terms energy: -301.646248 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -89.524 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: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1020.706154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.706154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.706154 (E_RNA) where: Base-Base interactions energy: -712.192 where: short stacking energy: -309.316 Base-Backbone interact. energy: -0.901 local terms energy: -307.613595 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -91.015 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -984.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.274456 (E_RNA) where: Base-Base interactions energy: -684.872 where: short stacking energy: -295.970 Base-Backbone interact. energy: -0.504 local terms energy: -298.898306 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -88.382 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -859.276066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.276066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.276066 (E_RNA) where: Base-Base interactions energy: -600.459 where: short stacking energy: -274.003 Base-Backbone interact. energy: -0.843 local terms energy: -257.974810 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -828.835400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.835400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.835400 (E_RNA) where: Base-Base interactions energy: -577.155 where: short stacking energy: -257.221 Base-Backbone interact. energy: -1.400 local terms energy: -250.280576 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -831.349770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.349770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.349770 (E_RNA) where: Base-Base interactions energy: -557.133 where: short stacking energy: -251.768 Base-Backbone interact. energy: -2.695 local terms energy: -271.521372 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -70.078 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: 265 Temperature: 1.200000 Total energy: -775.970152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.970152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.970152 (E_RNA) where: Base-Base interactions energy: -542.782 where: short stacking energy: -227.121 Base-Backbone interact. energy: -3.439 local terms energy: -229.748933 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -63.511 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -600.475158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.475158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475158 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -177.562 Base-Backbone interact. energy: -0.851 local terms energy: -210.910786 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -507.530609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.530609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.530609 (E_RNA) where: Base-Base interactions energy: -327.131 where: short stacking energy: -164.027 Base-Backbone interact. energy: 0.874 local terms energy: -181.272799 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -31.144 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -349.871185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.871185 (E_RNA) where: Base-Base interactions energy: -187.058 where: short stacking energy: -121.106 Base-Backbone interact. energy: 2.594 local terms energy: -165.407046 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1013.551690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.551690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.551690 (E_RNA) where: Base-Base interactions energy: -712.750 where: short stacking energy: -302.451 Base-Backbone interact. energy: -1.235 local terms energy: -299.566648 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1010.239364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.239364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.239364 (E_RNA) where: Base-Base interactions energy: -709.605 where: short stacking energy: -309.954 Base-Backbone interact. energy: 1.873 local terms energy: -302.508030 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -92.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1001.322403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.322403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.322403 (E_RNA) where: Base-Base interactions energy: -695.875 where: short stacking energy: -301.999 Base-Backbone interact. energy: 2.716 local terms energy: -308.163836 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -67.307 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -94.831 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -862.823292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.823292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.823292 (E_RNA) where: Base-Base interactions energy: -610.781 where: short stacking energy: -259.239 Base-Backbone interact. energy: -1.188 local terms energy: -250.854205 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -67.810 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -834.453557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.453557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.453557 (E_RNA) where: Base-Base interactions energy: -546.882 where: short stacking energy: -244.879 Base-Backbone interact. energy: -1.052 local terms energy: -286.519153 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -76.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -814.893881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.893881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.893881 (E_RNA) where: Base-Base interactions energy: -557.175 where: short stacking energy: -250.570 Base-Backbone interact. energy: -1.832 local terms energy: -255.886629 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -77.429 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -797.672223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.672223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.672223 (E_RNA) where: Base-Base interactions energy: -565.175 where: short stacking energy: -255.121 Base-Backbone interact. energy: -0.996 local terms energy: -231.500899 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -66.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -589.257790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257790 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -186.059 Base-Backbone interact. energy: 2.029 local terms energy: -200.283348 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -512.110117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.110117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.110117 (E_RNA) where: Base-Base interactions energy: -316.394 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.250 local terms energy: -195.465662 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -297.168430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.168430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.168430 (E_RNA) where: Base-Base interactions energy: -135.213 where: short stacking energy: -86.886 Base-Backbone interact. energy: 0.148 local terms energy: -162.103490 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -0.767 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: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1002.631056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.631056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.631056 (E_RNA) where: Base-Base interactions energy: -709.394 where: short stacking energy: -287.236 Base-Backbone interact. energy: -0.277 local terms energy: -292.959840 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1016.383991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.383991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.383991 (E_RNA) where: Base-Base interactions energy: -715.436 where: short stacking energy: -300.182 Base-Backbone interact. energy: -0.311 local terms energy: -300.637525 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -91.229 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -977.950829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.950829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.950829 (E_RNA) where: Base-Base interactions energy: -677.065 where: short stacking energy: -291.731 Base-Backbone interact. energy: -1.750 local terms energy: -299.136155 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -94.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -866.311205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.311205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.311205 (E_RNA) where: Base-Base interactions energy: -573.404 where: short stacking energy: -245.029 Base-Backbone interact. energy: -0.953 local terms energy: -291.954056 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -816.204833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.204833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.204833 (E_RNA) where: Base-Base interactions energy: -548.385 where: short stacking energy: -240.935 Base-Backbone interact. energy: -0.402 local terms energy: -267.418110 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -77.273 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -812.739044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.739044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.739044 (E_RNA) where: Base-Base interactions energy: -550.325 where: short stacking energy: -228.822 Base-Backbone interact. energy: -0.376 local terms energy: -262.037664 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -60.296 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -775.991412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.991412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.991412 (E_RNA) where: Base-Base interactions energy: -521.643 where: short stacking energy: -210.780 Base-Backbone interact. energy: 1.299 local terms energy: -255.647206 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -584.114274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.114274 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.372 local terms energy: -204.671552 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -478.582689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.582689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.582689 (E_RNA) where: Base-Base interactions energy: -314.954 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.023 local terms energy: -163.605599 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -259.677610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.677610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.677610 (E_RNA) where: Base-Base interactions energy: -97.113 where: short stacking energy: -77.962 Base-Backbone interact. energy: 0.298 local terms energy: -162.862482 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -994.318446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.318446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.318446 (E_RNA) where: Base-Base interactions energy: -691.398 where: short stacking energy: -300.727 Base-Backbone interact. energy: -0.602 local terms energy: -302.318439 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -89.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -987.261968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.261968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.261968 (E_RNA) where: Base-Base interactions energy: -693.203 where: short stacking energy: -304.729 Base-Backbone interact. energy: -1.901 local terms energy: -292.158645 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -978.688667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.688667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.688667 (E_RNA) where: Base-Base interactions energy: -683.407 where: short stacking energy: -297.073 Base-Backbone interact. energy: -2.013 local terms energy: -293.268865 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -92.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -868.082918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.082918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.082918 (E_RNA) where: Base-Base interactions energy: -602.860 where: short stacking energy: -261.899 Base-Backbone interact. energy: 0.615 local terms energy: -265.837915 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -829.957029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.957029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.957029 (E_RNA) where: Base-Base interactions energy: -579.718 where: short stacking energy: -239.620 Base-Backbone interact. energy: -0.832 local terms energy: -249.406475 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -785.953197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.953197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.953197 (E_RNA) where: Base-Base interactions energy: -532.240 where: short stacking energy: -241.106 Base-Backbone interact. energy: -0.031 local terms energy: -253.681808 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -65.148 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -756.539989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.539989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.539989 (E_RNA) where: Base-Base interactions energy: -531.336 where: short stacking energy: -219.756 Base-Backbone interact. energy: 1.087 local terms energy: -226.291374 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -609.392675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.392675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.392675 (E_RNA) where: Base-Base interactions energy: -395.485 where: short stacking energy: -182.267 Base-Backbone interact. energy: 1.561 local terms energy: -215.469236 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -487.028633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.028633 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -161.313 Base-Backbone interact. energy: 1.636 local terms energy: -183.318136 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -237.112735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.112735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.112735 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.623 local terms energy: -163.705832 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1022.327161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.327161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.327161 (E_RNA) where: Base-Base interactions energy: -717.838 where: short stacking energy: -311.701 Base-Backbone interact. energy: -1.858 local terms energy: -302.631698 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -91.490 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -994.519581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.519581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.519581 (E_RNA) where: Base-Base interactions energy: -696.867 where: short stacking energy: -290.255 Base-Backbone interact. energy: -1.037 local terms energy: -296.615932 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -93.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -963.597842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.597842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.597842 (E_RNA) where: Base-Base interactions energy: -669.227 where: short stacking energy: -282.349 Base-Backbone interact. energy: -1.055 local terms energy: -293.315500 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -86.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -842.365365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.365365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.365365 (E_RNA) where: Base-Base interactions energy: -573.356 where: short stacking energy: -250.164 Base-Backbone interact. energy: 0.680 local terms energy: -269.689697 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -855.671299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.671299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.671299 (E_RNA) where: Base-Base interactions energy: -584.355 where: short stacking energy: -262.288 Base-Backbone interact. energy: -1.194 local terms energy: -270.122537 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -799.271924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.271924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.271924 (E_RNA) where: Base-Base interactions energy: -563.991 where: short stacking energy: -232.831 Base-Backbone interact. energy: -1.854 local terms energy: -233.426554 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -759.822791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.822791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.822791 (E_RNA) where: Base-Base interactions energy: -522.175 where: short stacking energy: -227.102 Base-Backbone interact. energy: -0.065 local terms energy: -237.582839 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -58.798 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: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -624.751557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.751557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.751557 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -193.636 Base-Backbone interact. energy: 0.566 local terms energy: -228.656197 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -40.211 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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -457.048308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.048308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.048308 (E_RNA) where: Base-Base interactions energy: -269.124 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.177 local terms energy: -187.747856 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -23.995 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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -238.640869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.640869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.640869 (E_RNA) where: Base-Base interactions energy: -94.582 where: short stacking energy: -81.167 Base-Backbone interact. energy: 0.432 local terms energy: -144.491080 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: 8.913 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1007.941257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.941257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.941257 (E_RNA) where: Base-Base interactions energy: -707.625 where: short stacking energy: -306.996 Base-Backbone interact. energy: 2.319 local terms energy: -302.635603 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -95.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -991.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.158744 (E_RNA) where: Base-Base interactions energy: -688.831 where: short stacking energy: -296.354 Base-Backbone interact. energy: -0.604 local terms energy: -301.723757 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -973.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.572004 (E_RNA) where: Base-Base interactions energy: -662.425 where: short stacking energy: -287.961 Base-Backbone interact. energy: -1.184 local terms energy: -309.963192 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -88.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -850.311305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.311305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.311305 (E_RNA) where: Base-Base interactions energy: -594.051 where: short stacking energy: -254.902 Base-Backbone interact. energy: -2.280 local terms energy: -253.980161 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -67.057 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -818.981394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.981394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.981394 (E_RNA) where: Base-Base interactions energy: -567.227 where: short stacking energy: -249.694 Base-Backbone interact. energy: -1.854 local terms energy: -249.900060 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -58.428 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -836.803206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.803206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.803206 (E_RNA) where: Base-Base interactions energy: -583.495 where: short stacking energy: -238.221 Base-Backbone interact. energy: -0.719 local terms energy: -252.589167 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -746.375175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.375175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.375175 (E_RNA) where: Base-Base interactions energy: -500.668 where: short stacking energy: -206.176 Base-Backbone interact. energy: -0.630 local terms energy: -245.076611 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -607.802058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.802058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802058 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -180.655 Base-Backbone interact. energy: 0.695 local terms energy: -194.023362 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -430.135073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.135073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.135073 (E_RNA) where: Base-Base interactions energy: -250.547 where: short stacking energy: -141.448 Base-Backbone interact. energy: 2.640 local terms energy: -182.227995 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -246.944913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.944913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.944913 (E_RNA) where: Base-Base interactions energy: -94.929 where: short stacking energy: -88.718 Base-Backbone interact. energy: 1.594 local terms energy: -153.609659 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: 7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1019.433086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.433086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.433086 (E_RNA) where: Base-Base interactions energy: -705.725 where: short stacking energy: -305.849 Base-Backbone interact. energy: -1.976 local terms energy: -311.732532 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -94.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -992.102978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.102978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.102978 (E_RNA) where: Base-Base interactions energy: -695.608 where: short stacking energy: -300.484 Base-Backbone interact. energy: -1.687 local terms energy: -294.807852 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -973.202642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.202642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.202642 (E_RNA) where: Base-Base interactions energy: -675.047 where: short stacking energy: -302.698 Base-Backbone interact. energy: -1.509 local terms energy: -296.645972 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -87.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -850.824771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.824771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.824771 (E_RNA) where: Base-Base interactions energy: -578.117 where: short stacking energy: -254.754 Base-Backbone interact. energy: -0.925 local terms energy: -271.782201 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -840.137156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.137156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.137156 (E_RNA) where: Base-Base interactions energy: -575.588 where: short stacking energy: -242.168 Base-Backbone interact. energy: -2.555 local terms energy: -261.993841 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -68.581 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -800.261406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.261406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.261406 (E_RNA) where: Base-Base interactions energy: -548.381 where: short stacking energy: -236.726 Base-Backbone interact. energy: -1.951 local terms energy: -249.929270 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -791.466765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.466765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.466765 (E_RNA) where: Base-Base interactions energy: -550.778 where: short stacking energy: -234.808 Base-Backbone interact. energy: 0.463 local terms energy: -241.151782 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -620.674518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.674518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.674518 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -177.305 Base-Backbone interact. energy: -0.604 local terms energy: -216.807851 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -38.081 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -470.200418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.200418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.200418 (E_RNA) where: Base-Base interactions energy: -285.118 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.200 local terms energy: -184.881598 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -21.021 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -231.016362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.016362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.016362 (E_RNA) where: Base-Base interactions energy: -79.557 where: short stacking energy: -78.524 Base-Backbone interact. energy: 2.280 local terms energy: -153.739194 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -3.732 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1000.366623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.366623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.366623 (E_RNA) where: Base-Base interactions energy: -698.933 where: short stacking energy: -287.675 Base-Backbone interact. energy: -1.684 local terms energy: -299.749920 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -88.000 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -983.451774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.451774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.451774 (E_RNA) where: Base-Base interactions energy: -691.564 where: short stacking energy: -280.846 Base-Backbone interact. energy: -0.517 local terms energy: -291.371129 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -89.077 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -981.890667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.890667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.890667 (E_RNA) where: Base-Base interactions energy: -683.841 where: short stacking energy: -305.284 Base-Backbone interact. energy: -1.443 local terms energy: -296.607162 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -92.961 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: 272 Temperature: 1.050000 Total energy: -869.912779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.912779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.912779 (E_RNA) where: Base-Base interactions energy: -586.594 where: short stacking energy: -259.931 Base-Backbone interact. energy: 0.801 local terms energy: -284.119789 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -72.817 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -846.010001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.010001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.010001 (E_RNA) where: Base-Base interactions energy: -569.219 where: short stacking energy: -248.738 Base-Backbone interact. energy: -0.772 local terms energy: -276.018908 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -68.508 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -820.579978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.579978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.579978 (E_RNA) where: Base-Base interactions energy: -565.370 where: short stacking energy: -255.191 Base-Backbone interact. energy: -0.677 local terms energy: -254.533238 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -72.861 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -791.391068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.391068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.391068 (E_RNA) where: Base-Base interactions energy: -547.513 where: short stacking energy: -229.378 Base-Backbone interact. energy: -1.823 local terms energy: -242.055439 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -609.869262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.869262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.869262 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -177.570 Base-Backbone interact. energy: 2.108 local terms energy: -231.267469 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -41.165 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -454.358756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.358756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.358756 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.698 local terms energy: -179.857104 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -244.667444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.667444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.667444 (E_RNA) where: Base-Base interactions energy: -85.441 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.256 local terms energy: -158.970456 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: 6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -996.546043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.546043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.546043 (E_RNA) where: Base-Base interactions energy: -682.241 where: short stacking energy: -305.017 Base-Backbone interact. energy: -1.651 local terms energy: -312.654104 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -97.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1001.868068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.868068 (E_RNA) where: Base-Base interactions energy: -708.199 where: short stacking energy: -306.568 Base-Backbone interact. energy: -2.079 local terms energy: -291.589465 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -91.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -983.965608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.965608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.965608 (E_RNA) where: Base-Base interactions energy: -683.321 where: short stacking energy: -303.471 Base-Backbone interact. energy: 0.165 local terms energy: -300.809894 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -91.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -865.634660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.634660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.634660 (E_RNA) where: Base-Base interactions energy: -600.042 where: short stacking energy: -238.286 Base-Backbone interact. energy: 1.418 local terms energy: -267.010314 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -848.865886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.865886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.865886 (E_RNA) where: Base-Base interactions energy: -571.671 where: short stacking energy: -236.585 Base-Backbone interact. energy: -2.347 local terms energy: -274.847641 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -803.619348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.619348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.619348 (E_RNA) where: Base-Base interactions energy: -531.432 where: short stacking energy: -232.365 Base-Backbone interact. energy: 0.287 local terms energy: -272.474866 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -792.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.274248 (E_RNA) where: Base-Base interactions energy: -552.205 where: short stacking energy: -227.194 Base-Backbone interact. energy: -3.281 local terms energy: -236.788353 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -580.787072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.787072 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.959 local terms energy: -202.774128 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -34.850 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -334.482318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.482318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.482318 (E_RNA) where: Base-Base interactions energy: -177.142 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.871 local terms energy: -156.469976 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -1.118 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -250.723544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.723544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.723544 (E_RNA) where: Base-Base interactions energy: -109.375 where: short stacking energy: -83.849 Base-Backbone interact. energy: 1.879 local terms energy: -143.227323 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: 7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1022.481315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.481315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.481315 (E_RNA) where: Base-Base interactions energy: -706.601 where: short stacking energy: -297.921 Base-Backbone interact. energy: -0.911 local terms energy: -314.969515 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -94.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -998.878722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.878722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.878722 (E_RNA) where: Base-Base interactions energy: -702.084 where: short stacking energy: -293.249 Base-Backbone interact. energy: -3.923 local terms energy: -292.872332 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -974.338770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.338770 (E_RNA) where: Base-Base interactions energy: -674.620 where: short stacking energy: -287.190 Base-Backbone interact. energy: -1.169 local terms energy: -298.549146 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -91.251 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -883.418147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.418147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.418147 (E_RNA) where: Base-Base interactions energy: -619.093 where: short stacking energy: -257.561 Base-Backbone interact. energy: -0.054 local terms energy: -264.271183 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -844.858371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.858371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.858371 (E_RNA) where: Base-Base interactions energy: -582.075 where: short stacking energy: -257.448 Base-Backbone interact. energy: 1.926 local terms energy: -264.708793 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -792.047171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.047171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.047171 (E_RNA) where: Base-Base interactions energy: -552.732 where: short stacking energy: -231.669 Base-Backbone interact. energy: -0.937 local terms energy: -238.378194 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -778.838439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.838439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.838439 (E_RNA) where: Base-Base interactions energy: -548.274 where: short stacking energy: -242.523 Base-Backbone interact. energy: 0.807 local terms energy: -231.371575 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -70.014 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -615.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743706 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -189.656 Base-Backbone interact. energy: -0.007 local terms energy: -206.754715 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -35.852 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -383.528906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.528906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.528906 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -117.352 Base-Backbone interact. energy: -0.613 local terms energy: -189.302058 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -22.941 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -246.721492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.721492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.721492 (E_RNA) where: Base-Base interactions energy: -104.673 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.944 local terms energy: -141.104225 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: 6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1016.805813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.805813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.805813 (E_RNA) where: Base-Base interactions energy: -712.284 where: short stacking energy: -304.767 Base-Backbone interact. energy: 0.758 local terms energy: -305.280320 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -998.255164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.255164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.255164 (E_RNA) where: Base-Base interactions energy: -684.277 where: short stacking energy: -289.430 Base-Backbone interact. energy: -0.063 local terms energy: -313.915342 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -980.360385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.360385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.360385 (E_RNA) where: Base-Base interactions energy: -675.573 where: short stacking energy: -296.150 Base-Backbone interact. energy: -1.154 local terms energy: -303.633995 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -90.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -850.908928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.908928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.908928 (E_RNA) where: Base-Base interactions energy: -578.824 where: short stacking energy: -250.931 Base-Backbone interact. energy: 3.391 local terms energy: -275.475936 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -70.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -857.265207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.265207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.265207 (E_RNA) where: Base-Base interactions energy: -607.650 where: short stacking energy: -254.633 Base-Backbone interact. energy: -1.315 local terms energy: -248.300335 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -779.460683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.460683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.460683 (E_RNA) where: Base-Base interactions energy: -525.212 where: short stacking energy: -218.495 Base-Backbone interact. energy: 1.906 local terms energy: -256.154512 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -773.607013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.607013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.607013 (E_RNA) where: Base-Base interactions energy: -540.397 where: short stacking energy: -243.520 Base-Backbone interact. energy: 0.478 local terms energy: -233.688482 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -600.241271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241271 (E_RNA) where: Base-Base interactions energy: -389.306 where: short stacking energy: -187.172 Base-Backbone interact. energy: -0.757 local terms energy: -210.178840 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -353.424435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.424435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.424435 (E_RNA) where: Base-Base interactions energy: -174.296 where: short stacking energy: -106.704 Base-Backbone interact. energy: -1.976 local terms energy: -177.152283 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -258.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.113107 (E_RNA) where: Base-Base interactions energy: -102.420 where: short stacking energy: -90.872 Base-Backbone interact. energy: 2.729 local terms energy: -158.421996 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: 1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1023.910530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.910530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.910530 (E_RNA) where: Base-Base interactions energy: -700.837 where: short stacking energy: -290.131 Base-Backbone interact. energy: -1.002 local terms energy: -322.071552 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -95.014 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1007.008833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.008833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.008833 (E_RNA) where: Base-Base interactions energy: -697.256 where: short stacking energy: -297.093 Base-Backbone interact. energy: -1.272 local terms energy: -308.480421 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -89.776 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -958.751657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.751657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.751657 (E_RNA) where: Base-Base interactions energy: -664.773 where: short stacking energy: -302.643 Base-Backbone interact. energy: -0.522 local terms energy: -293.456344 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -85.828 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -852.367458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.367458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.367458 (E_RNA) where: Base-Base interactions energy: -579.761 where: short stacking energy: -263.237 Base-Backbone interact. energy: -0.688 local terms energy: -271.918723 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -810.883390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.883390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.883390 (E_RNA) where: Base-Base interactions energy: -561.261 where: short stacking energy: -241.322 Base-Backbone interact. energy: -1.300 local terms energy: -248.321566 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -810.083306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.083306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.083306 (E_RNA) where: Base-Base interactions energy: -566.563 where: short stacking energy: -227.792 Base-Backbone interact. energy: -0.248 local terms energy: -243.272684 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -742.826875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.826875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.826875 (E_RNA) where: Base-Base interactions energy: -504.994 where: short stacking energy: -221.692 Base-Backbone interact. energy: -1.065 local terms energy: -236.767212 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -566.206995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.206995 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -180.509 Base-Backbone interact. energy: 5.419 local terms energy: -206.101377 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -30.277 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -445.431296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.431296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.431296 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -158.993 Base-Backbone interact. energy: -2.523 local terms energy: -193.374676 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -250.715516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.715516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.715516 (E_RNA) where: Base-Base interactions energy: -99.624 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.045 local terms energy: -151.046221 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1022.359850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.359850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.359850 (E_RNA) where: Base-Base interactions energy: -716.997 where: short stacking energy: -308.018 Base-Backbone interact. energy: -0.576 local terms energy: -304.787454 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -89.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -976.469005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.469005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.469005 (E_RNA) where: Base-Base interactions energy: -687.859 where: short stacking energy: -292.869 Base-Backbone interact. energy: -2.479 local terms energy: -286.131352 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -89.275 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -961.059615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.059615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.059615 (E_RNA) where: Base-Base interactions energy: -691.821 where: short stacking energy: -301.463 Base-Backbone interact. energy: -1.332 local terms energy: -267.906750 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -84.563 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -856.271920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.271920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.271920 (E_RNA) where: Base-Base interactions energy: -575.039 where: short stacking energy: -255.290 Base-Backbone interact. energy: -1.061 local terms energy: -280.172127 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -68.271 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: 277 Temperature: 1.100000 Total energy: -865.822291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.822291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.822291 (E_RNA) where: Base-Base interactions energy: -585.573 where: short stacking energy: -263.339 Base-Backbone interact. energy: -1.421 local terms energy: -278.828614 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -50.293 tors. eta vs tors. theta energy: -74.983 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -818.753324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.753324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.753324 (E_RNA) where: Base-Base interactions energy: -563.863 where: short stacking energy: -238.946 Base-Backbone interact. energy: -0.692 local terms energy: -254.198327 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -70.693 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -747.502030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.502030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.502030 (E_RNA) where: Base-Base interactions energy: -513.636 where: short stacking energy: -210.113 Base-Backbone interact. energy: -1.099 local terms energy: -232.766847 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -602.874916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874916 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -174.369 Base-Backbone interact. energy: 0.687 local terms energy: -221.266340 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -418.141798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.141798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.141798 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.317 local terms energy: -179.575394 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -16.956 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -257.327930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.327930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.327930 (E_RNA) where: Base-Base interactions energy: -102.251 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.170 local terms energy: -154.906153 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1007.320003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.320003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.320003 (E_RNA) where: Base-Base interactions energy: -712.235 where: short stacking energy: -304.627 Base-Backbone interact. energy: -1.395 local terms energy: -293.689611 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -990.301127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.301127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.301127 (E_RNA) where: Base-Base interactions energy: -693.695 where: short stacking energy: -300.021 Base-Backbone interact. energy: -2.770 local terms energy: -293.835610 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -86.487 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -975.985897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.985897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.985897 (E_RNA) where: Base-Base interactions energy: -684.766 where: short stacking energy: -309.651 Base-Backbone interact. energy: -0.744 local terms energy: -290.476380 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -89.359 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: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -881.305009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.305009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.305009 (E_RNA) where: Base-Base interactions energy: -599.485 where: short stacking energy: -282.811 Base-Backbone interact. energy: -1.229 local terms energy: -280.591738 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -77.667 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -851.076738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.076738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.076738 (E_RNA) where: Base-Base interactions energy: -581.236 where: short stacking energy: -248.097 Base-Backbone interact. energy: -0.483 local terms energy: -269.356830 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -79.037 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -806.450612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.450612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.450612 (E_RNA) where: Base-Base interactions energy: -570.305 where: short stacking energy: -232.266 Base-Backbone interact. energy: -0.742 local terms energy: -235.403376 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -720.852780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.852780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.852780 (E_RNA) where: Base-Base interactions energy: -494.579 where: short stacking energy: -201.533 Base-Backbone interact. energy: -1.767 local terms energy: -224.505946 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -621.313101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.313101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.313101 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -188.971 Base-Backbone interact. energy: -2.189 local terms energy: -201.876667 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -378.557134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.557134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.557134 (E_RNA) where: Base-Base interactions energy: -214.970 where: short stacking energy: -126.605 Base-Backbone interact. energy: -1.610 local terms energy: -161.976877 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -291.572116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.572116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.572116 (E_RNA) where: Base-Base interactions energy: -141.558 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.154 local terms energy: -149.860363 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1010.120647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.120647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.120647 (E_RNA) where: Base-Base interactions energy: -705.387 where: short stacking energy: -300.768 Base-Backbone interact. energy: -0.758 local terms energy: -303.975831 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1000.626839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.626839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.626839 (E_RNA) where: Base-Base interactions energy: -697.459 where: short stacking energy: -305.015 Base-Backbone interact. energy: -1.036 local terms energy: -302.131864 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -90.707 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -985.354615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.354615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.354615 (E_RNA) where: Base-Base interactions energy: -680.283 where: short stacking energy: -291.766 Base-Backbone interact. energy: -1.628 local terms energy: -303.444355 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -869.899268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.899268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.899268 (E_RNA) where: Base-Base interactions energy: -614.705 where: short stacking energy: -273.487 Base-Backbone interact. energy: 0.035 local terms energy: -255.229572 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -854.280573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.280573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.280573 (E_RNA) where: Base-Base interactions energy: -583.196 where: short stacking energy: -248.124 Base-Backbone interact. energy: -1.684 local terms energy: -269.400378 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -74.076 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -822.938893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.938893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.938893 (E_RNA) where: Base-Base interactions energy: -578.614 where: short stacking energy: -235.844 Base-Backbone interact. energy: -0.634 local terms energy: -243.690435 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -726.442119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.442119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.442119 (E_RNA) where: Base-Base interactions energy: -495.953 where: short stacking energy: -225.666 Base-Backbone interact. energy: -2.268 local terms energy: -228.221372 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -635.108150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.108150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.108150 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -197.933 Base-Backbone interact. energy: 1.246 local terms energy: -195.579044 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -407.279020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.279020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.279020 (E_RNA) where: Base-Base interactions energy: -226.150 where: short stacking energy: -109.938 Base-Backbone interact. energy: -1.240 local terms energy: -179.889089 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -297.614262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.614262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.614262 (E_RNA) where: Base-Base interactions energy: -139.332 where: short stacking energy: -91.207 Base-Backbone interact. energy: -2.040 local terms energy: -156.241564 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1005.502420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.502420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.502420 (E_RNA) where: Base-Base interactions energy: -701.305 where: short stacking energy: -312.487 Base-Backbone interact. energy: -2.696 local terms energy: -301.501067 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1003.662476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.662476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.662476 (E_RNA) where: Base-Base interactions energy: -695.778 where: short stacking energy: -303.485 Base-Backbone interact. energy: -1.162 local terms energy: -306.721683 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -90.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -968.776712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.776712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.776712 (E_RNA) where: Base-Base interactions energy: -683.917 where: short stacking energy: -285.965 Base-Backbone interact. energy: -0.691 local terms energy: -284.168687 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -872.889924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.889924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.889924 (E_RNA) where: Base-Base interactions energy: -608.497 where: short stacking energy: -253.365 Base-Backbone interact. energy: -2.431 local terms energy: -261.961821 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -848.783724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.783724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.783724 (E_RNA) where: Base-Base interactions energy: -582.434 where: short stacking energy: -257.598 Base-Backbone interact. energy: -0.667 local terms energy: -265.682861 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -64.296 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -803.083133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.083133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.083133 (E_RNA) where: Base-Base interactions energy: -552.312 where: short stacking energy: -241.061 Base-Backbone interact. energy: -1.002 local terms energy: -249.769522 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -64.613 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -736.170452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.170452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.170452 (E_RNA) where: Base-Base interactions energy: -512.892 where: short stacking energy: -232.625 Base-Backbone interact. energy: -0.714 local terms energy: -222.564615 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -58.384 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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -628.178036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.178036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.178036 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -197.777 Base-Backbone interact. energy: 0.872 local terms energy: -214.736452 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -426.651382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.651382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.651382 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -112.024 Base-Backbone interact. energy: 3.888 local terms energy: -187.792695 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -281.576824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.576824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.576824 (E_RNA) where: Base-Base interactions energy: -138.466 where: short stacking energy: -110.626 Base-Backbone interact. energy: 1.924 local terms energy: -145.034419 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1005.683597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.683597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.683597 (E_RNA) where: Base-Base interactions energy: -697.574 where: short stacking energy: -295.073 Base-Backbone interact. energy: -1.624 local terms energy: -306.486068 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -88.180 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1012.686694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.686694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.686694 (E_RNA) where: Base-Base interactions energy: -707.681 where: short stacking energy: -285.685 Base-Backbone interact. energy: -1.867 local terms energy: -303.138928 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -88.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -950.725999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.725999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.725999 (E_RNA) where: Base-Base interactions energy: -684.533 where: short stacking energy: -269.827 Base-Backbone interact. energy: -1.892 local terms energy: -264.301493 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -78.087 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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -885.984334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.984334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.984334 (E_RNA) where: Base-Base interactions energy: -632.203 where: short stacking energy: -257.236 Base-Backbone interact. energy: 0.909 local terms energy: -254.690835 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -68.395 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: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -852.510345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.510345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.510345 (E_RNA) where: Base-Base interactions energy: -599.291 where: short stacking energy: -265.508 Base-Backbone interact. energy: -1.298 local terms energy: -251.920784 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -75.277 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -766.903243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.903243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.903243 (E_RNA) where: Base-Base interactions energy: -560.857 where: short stacking energy: -233.944 Base-Backbone interact. energy: -0.890 local terms energy: -205.155626 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -24.131 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -783.068218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.068218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.068218 (E_RNA) where: Base-Base interactions energy: -538.609 where: short stacking energy: -227.255 Base-Backbone interact. energy: -0.820 local terms energy: -243.639242 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -657.046211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.046211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.046211 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -190.682 Base-Backbone interact. energy: -0.929 local terms energy: -226.793420 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -441.078288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.078288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.078288 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -150.645 Base-Backbone interact. energy: 4.591 local terms energy: -177.104180 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -284.981097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.981097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.981097 (E_RNA) where: Base-Base interactions energy: -136.322 where: short stacking energy: -87.026 Base-Backbone interact. energy: -0.497 local terms energy: -148.161701 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: 6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1013.935097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.935097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.935097 (E_RNA) where: Base-Base interactions energy: -701.302 where: short stacking energy: -312.528 Base-Backbone interact. energy: -1.798 local terms energy: -310.835322 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -92.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -970.241616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.241616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.241616 (E_RNA) where: Base-Base interactions energy: -670.515 where: short stacking energy: -286.030 Base-Backbone interact. energy: -1.939 local terms energy: -297.787466 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -964.665707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.665707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.665707 (E_RNA) where: Base-Base interactions energy: -671.681 where: short stacking energy: -281.435 Base-Backbone interact. energy: -0.066 local terms energy: -292.918755 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -870.655582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.655582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.655582 (E_RNA) where: Base-Base interactions energy: -585.312 where: short stacking energy: -243.169 Base-Backbone interact. energy: -1.372 local terms energy: -283.971661 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -72.864 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -871.893146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.893146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.893146 (E_RNA) where: Base-Base interactions energy: -594.311 where: short stacking energy: -259.612 Base-Backbone interact. energy: -3.030 local terms energy: -274.552386 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -802.409150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.409150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.409150 (E_RNA) where: Base-Base interactions energy: -554.601 where: short stacking energy: -228.561 Base-Backbone interact. energy: 2.318 local terms energy: -250.126070 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -821.036907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.036907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.036907 (E_RNA) where: Base-Base interactions energy: -589.734 where: short stacking energy: -248.644 Base-Backbone interact. energy: -0.665 local terms energy: -230.637310 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -63.346 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -579.139843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139843 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -184.736 Base-Backbone interact. energy: -2.557 local terms energy: -191.198043 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -438.022459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.022459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.022459 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -149.672 Base-Backbone interact. energy: -1.201 local terms energy: -184.573119 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -298.751668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.751668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.751668 (E_RNA) where: Base-Base interactions energy: -137.837 where: short stacking energy: -93.711 Base-Backbone interact. energy: -1.305 local terms energy: -159.609735 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1011.087771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.087771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.087771 (E_RNA) where: Base-Base interactions energy: -706.195 where: short stacking energy: -309.766 Base-Backbone interact. energy: -0.700 local terms energy: -304.192715 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -980.698151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.698151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.698151 (E_RNA) where: Base-Base interactions energy: -689.138 where: short stacking energy: -275.681 Base-Backbone interact. energy: -1.349 local terms energy: -290.211419 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -85.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -976.188097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.188097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.188097 (E_RNA) where: Base-Base interactions energy: -674.784 where: short stacking energy: -296.255 Base-Backbone interact. energy: -0.962 local terms energy: -300.442548 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -65.355 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -88.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -841.308721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.308721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.308721 (E_RNA) where: Base-Base interactions energy: -594.960 where: short stacking energy: -259.466 Base-Backbone interact. energy: -0.638 local terms energy: -245.710641 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -58.478 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -835.372219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.372219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.372219 (E_RNA) where: Base-Base interactions energy: -559.319 where: short stacking energy: -256.925 Base-Backbone interact. energy: -0.758 local terms energy: -275.294816 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -73.876 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -808.031567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.031567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.031567 (E_RNA) where: Base-Base interactions energy: -566.431 where: short stacking energy: -240.396 Base-Backbone interact. energy: -1.085 local terms energy: -240.515168 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -67.113 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -795.885888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.885888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.885888 (E_RNA) where: Base-Base interactions energy: -552.359 where: short stacking energy: -235.632 Base-Backbone interact. energy: -0.250 local terms energy: -243.276974 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -582.322400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322400 (E_RNA) where: Base-Base interactions energy: -379.128 where: short stacking energy: -184.242 Base-Backbone interact. energy: -0.382 local terms energy: -202.812967 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -368.546943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.546943 (E_RNA) where: Base-Base interactions energy: -185.325 where: short stacking energy: -92.557 Base-Backbone interact. energy: -1.205 local terms energy: -182.017546 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -7.618 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -269.956403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.956403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.956403 (E_RNA) where: Base-Base interactions energy: -123.019 where: short stacking energy: -89.847 Base-Backbone interact. energy: -0.880 local terms energy: -146.057487 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1008.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.343625 (E_RNA) where: Base-Base interactions energy: -705.462 where: short stacking energy: -305.662 Base-Backbone interact. energy: -1.165 local terms energy: -301.716280 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -83.835 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1004.766708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.766708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.766708 (E_RNA) where: Base-Base interactions energy: -686.843 where: short stacking energy: -296.122 Base-Backbone interact. energy: -2.658 local terms energy: -315.264741 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -974.869527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.869527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.869527 (E_RNA) where: Base-Base interactions energy: -680.107 where: short stacking energy: -295.610 Base-Backbone interact. energy: 0.470 local terms energy: -295.232200 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -86.715 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -836.895517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.895517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.895517 (E_RNA) where: Base-Base interactions energy: -579.685 where: short stacking energy: -273.325 Base-Backbone interact. energy: -1.443 local terms energy: -255.767407 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -74.810 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -846.175761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.175761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.175761 (E_RNA) where: Base-Base interactions energy: -601.675 where: short stacking energy: -257.417 Base-Backbone interact. energy: -1.067 local terms energy: -243.433480 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -819.712926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.712926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.712926 (E_RNA) where: Base-Base interactions energy: -556.232 where: short stacking energy: -231.220 Base-Backbone interact. energy: -1.223 local terms energy: -262.258052 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -772.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.364071 (E_RNA) where: Base-Base interactions energy: -531.701 where: short stacking energy: -219.731 Base-Backbone interact. energy: -0.878 local terms energy: -239.784460 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -600.396785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.396785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396785 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -181.326 Base-Backbone interact. energy: 2.696 local terms energy: -195.731951 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -351.434928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.434928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.434928 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -96.148 Base-Backbone interact. energy: -1.582 local terms energy: -141.497907 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 3.165 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -241.851979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.851979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.851979 (E_RNA) where: Base-Base interactions energy: -90.191 where: short stacking energy: -83.786 Base-Backbone interact. energy: 2.692 local terms energy: -154.352952 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -990.522217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.522217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.522217 (E_RNA) where: Base-Base interactions energy: -698.697 where: short stacking energy: -296.306 Base-Backbone interact. energy: -0.442 local terms energy: -291.382800 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1003.128817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.128817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.128817 (E_RNA) where: Base-Base interactions energy: -696.172 where: short stacking energy: -295.304 Base-Backbone interact. energy: -1.318 local terms energy: -305.638779 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -80.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -977.312239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.312239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.312239 (E_RNA) where: Base-Base interactions energy: -683.952 where: short stacking energy: -297.892 Base-Backbone interact. energy: -2.255 local terms energy: -291.105834 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -90.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -906.296907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.296907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.296907 (E_RNA) where: Base-Base interactions energy: -629.308 where: short stacking energy: -274.117 Base-Backbone interact. energy: -2.773 local terms energy: -274.215925 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -788.707829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.707829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.707829 (E_RNA) where: Base-Base interactions energy: -511.299 where: short stacking energy: -238.672 Base-Backbone interact. energy: -1.978 local terms energy: -275.431098 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -807.122610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.122610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.122610 (E_RNA) where: Base-Base interactions energy: -544.123 where: short stacking energy: -238.475 Base-Backbone interact. energy: -0.886 local terms energy: -262.114044 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -765.982055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.982055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.982055 (E_RNA) where: Base-Base interactions energy: -546.063 where: short stacking energy: -213.947 Base-Backbone interact. energy: -1.837 local terms energy: -218.082327 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -643.208635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.208635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.208635 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -200.885 Base-Backbone interact. energy: -0.299 local terms energy: -209.093481 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -372.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.784733 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -125.983 Base-Backbone interact. energy: -0.899 local terms energy: -173.170651 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -309.775354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.775354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.775354 (E_RNA) where: Base-Base interactions energy: -151.853 where: short stacking energy: -107.770 Base-Backbone interact. energy: -1.833 local terms energy: -156.090002 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -996.903838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.903838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.903838 (E_RNA) where: Base-Base interactions energy: -684.190 where: short stacking energy: -292.450 Base-Backbone interact. energy: -1.270 local terms energy: -311.444618 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -986.308669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.308669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.308669 (E_RNA) where: Base-Base interactions energy: -681.748 where: short stacking energy: -304.410 Base-Backbone interact. energy: -1.535 local terms energy: -303.026316 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -87.295 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -900.220424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.220424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.220424 (E_RNA) where: Base-Base interactions energy: -624.481 where: short stacking energy: -271.469 Base-Backbone interact. energy: 0.266 local terms energy: -276.004876 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -66.755 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -959.013983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.013983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.013983 (E_RNA) where: Base-Base interactions energy: -679.163 where: short stacking energy: -289.360 Base-Backbone interact. energy: -2.849 local terms energy: -277.002143 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -89.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -827.783984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.783984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.783984 (E_RNA) where: Base-Base interactions energy: -549.763 where: short stacking energy: -258.780 Base-Backbone interact. energy: 0.222 local terms energy: -278.242520 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -78.237 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -786.960588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.960588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.960588 (E_RNA) where: Base-Base interactions energy: -527.655 where: short stacking energy: -210.710 Base-Backbone interact. energy: -1.798 local terms energy: -257.508109 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -792.102618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.102618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.102618 (E_RNA) where: Base-Base interactions energy: -559.206 where: short stacking energy: -239.022 Base-Backbone interact. energy: -1.584 local terms energy: -231.312604 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -622.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.420636 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -187.999 Base-Backbone interact. energy: -1.805 local terms energy: -210.559483 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -371.220811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.220811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.220811 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -112.544 Base-Backbone interact. energy: -1.342 local terms energy: -163.285925 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -319.278246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.278246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.278246 (E_RNA) where: Base-Base interactions energy: -149.120 where: short stacking energy: -90.217 Base-Backbone interact. energy: 3.000 local terms energy: -173.158816 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -4.469 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -999.867329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.867329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.867329 (E_RNA) where: Base-Base interactions energy: -695.533 where: short stacking energy: -292.840 Base-Backbone interact. energy: -3.873 local terms energy: -300.460973 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -979.239484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.239484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.239484 (E_RNA) where: Base-Base interactions energy: -698.006 where: short stacking energy: -313.862 Base-Backbone interact. energy: -2.136 local terms energy: -279.097748 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -908.085971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.085971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.085971 (E_RNA) where: Base-Base interactions energy: -634.211 where: short stacking energy: -271.001 Base-Backbone interact. energy: -0.356 local terms energy: -273.518495 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -939.650001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.650001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.650001 (E_RNA) where: Base-Base interactions energy: -656.663 where: short stacking energy: -294.242 Base-Backbone interact. energy: 0.163 local terms energy: -283.150105 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -84.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -806.084347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.084347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.084347 (E_RNA) where: Base-Base interactions energy: -541.584 where: short stacking energy: -253.359 Base-Backbone interact. energy: -1.507 local terms energy: -262.993946 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -824.144732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.144732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.144732 (E_RNA) where: Base-Base interactions energy: -581.861 where: short stacking energy: -249.489 Base-Backbone interact. energy: 0.308 local terms energy: -242.591901 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -776.195563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.195563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.195563 (E_RNA) where: Base-Base interactions energy: -517.366 where: short stacking energy: -208.801 Base-Backbone interact. energy: -1.102 local terms energy: -257.727727 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -632.924572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.924572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.924572 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -199.710 Base-Backbone interact. energy: -1.212 local terms energy: -216.920136 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -320.015486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.015486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.015486 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -91.290 Base-Backbone interact. energy: -1.686 local terms energy: -160.595709 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -356.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.073354 (E_RNA) where: Base-Base interactions energy: -191.960 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.008 local terms energy: -164.104957 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1007.447920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.447920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.447920 (E_RNA) where: Base-Base interactions energy: -702.933 where: short stacking energy: -307.096 Base-Backbone interact. energy: 0.050 local terms energy: -304.564961 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -83.225 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -994.445144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.445144 (E_RNA) where: Base-Base interactions energy: -701.097 where: short stacking energy: -314.618 Base-Backbone interact. energy: -1.423 local terms energy: -291.925329 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -94.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -947.315218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.315218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.315218 (E_RNA) where: Base-Base interactions energy: -654.099 where: short stacking energy: -271.928 Base-Backbone interact. energy: 0.353 local terms energy: -293.568919 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -86.765 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -878.017825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.017825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.017825 (E_RNA) where: Base-Base interactions energy: -609.330 where: short stacking energy: -260.598 Base-Backbone interact. energy: -0.065 local terms energy: -268.623307 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -75.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -820.746876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.746876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.746876 (E_RNA) where: Base-Base interactions energy: -568.489 where: short stacking energy: -248.409 Base-Backbone interact. energy: -0.353 local terms energy: -251.905140 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -778.987084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.987084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.987084 (E_RNA) where: Base-Base interactions energy: -520.212 where: short stacking energy: -223.717 Base-Backbone interact. energy: -1.336 local terms energy: -257.438734 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -61.022 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -784.996162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.996162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.996162 (E_RNA) where: Base-Base interactions energy: -540.526 where: short stacking energy: -221.670 Base-Backbone interact. energy: -0.896 local terms energy: -243.574407 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -656.459522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.459522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.459522 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -201.400 Base-Backbone interact. energy: -1.730 local terms energy: -212.925194 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -329.569259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.569259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.569259 (E_RNA) where: Base-Base interactions energy: -169.806 where: short stacking energy: -83.673 Base-Backbone interact. energy: 2.863 local terms energy: -162.626276 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: 3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -435.119557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.119557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119557 (E_RNA) where: Base-Base interactions energy: -260.696 where: short stacking energy: -142.564 Base-Backbone interact. energy: 1.226 local terms energy: -175.649710 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1008.178066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.178066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.178066 (E_RNA) where: Base-Base interactions energy: -731.981 where: short stacking energy: -299.091 Base-Backbone interact. energy: -0.337 local terms energy: -275.859706 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -84.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1002.367506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.367506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.367506 (E_RNA) where: Base-Base interactions energy: -683.562 where: short stacking energy: -313.439 Base-Backbone interact. energy: 0.105 local terms energy: -318.910895 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -95.354 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -938.695820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.695820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.695820 (E_RNA) where: Base-Base interactions energy: -639.471 where: short stacking energy: -275.067 Base-Backbone interact. energy: -2.367 local terms energy: -296.857746 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -89.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -841.885884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.885884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.885884 (E_RNA) where: Base-Base interactions energy: -583.541 where: short stacking energy: -258.603 Base-Backbone interact. energy: 3.401 local terms energy: -261.746167 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -73.292 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -882.760930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.760930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.760930 (E_RNA) where: Base-Base interactions energy: -625.055 where: short stacking energy: -266.469 Base-Backbone interact. energy: -1.241 local terms energy: -256.464977 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -76.187 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -843.283158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.283158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.283158 (E_RNA) where: Base-Base interactions energy: -599.809 where: short stacking energy: -271.171 Base-Backbone interact. energy: -0.442 local terms energy: -243.031763 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -77.205 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -775.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.411628 (E_RNA) where: Base-Base interactions energy: -538.524 where: short stacking energy: -221.150 Base-Backbone interact. energy: -1.737 local terms energy: -235.150134 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -60.284 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -662.576538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.576538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.576538 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -200.308 Base-Backbone interact. energy: -0.126 local terms energy: -231.971100 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -53.408 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: 289 Temperature: 1.300000 Total energy: -315.630228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.630228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.630228 (E_RNA) where: Base-Base interactions energy: -164.358 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.720 local terms energy: -150.552198 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -454.682758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.682758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.682758 (E_RNA) where: Base-Base interactions energy: -280.156 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.476 local terms energy: -174.051300 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1002.320292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.320292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.320292 (E_RNA) where: Base-Base interactions energy: -699.504 where: short stacking energy: -298.263 Base-Backbone interact. energy: -1.447 local terms energy: -301.369870 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -66.886 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -83.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -978.338062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.338062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.338062 (E_RNA) where: Base-Base interactions energy: -686.200 where: short stacking energy: -300.394 Base-Backbone interact. energy: -0.819 local terms energy: -291.319300 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -88.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -981.360053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.360053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.360053 (E_RNA) where: Base-Base interactions energy: -686.686 where: short stacking energy: -283.874 Base-Backbone interact. energy: -1.669 local terms energy: -293.004144 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -87.471 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -854.426990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.426990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.426990 (E_RNA) where: Base-Base interactions energy: -601.300 where: short stacking energy: -260.946 Base-Backbone interact. energy: 2.450 local terms energy: -255.576723 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -64.861 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: 290 Temperature: 1.100000 Total energy: -835.077628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.077628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.077628 (E_RNA) where: Base-Base interactions energy: -583.556 where: short stacking energy: -226.274 Base-Backbone interact. energy: -1.441 local terms energy: -250.080594 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -62.724 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -858.083590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.083590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.083590 (E_RNA) where: Base-Base interactions energy: -590.229 where: short stacking energy: -252.180 Base-Backbone interact. energy: -2.480 local terms energy: -265.375483 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -749.535152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.535152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.535152 (E_RNA) where: Base-Base interactions energy: -512.256 where: short stacking energy: -218.600 Base-Backbone interact. energy: 0.257 local terms energy: -237.536086 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -655.537558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.537558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.537558 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -204.582 Base-Backbone interact. energy: 1.375 local terms energy: -210.896153 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -426.696717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.696717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.696717 (E_RNA) where: Base-Base interactions energy: -248.613 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.842 local terms energy: -177.241635 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -18.317 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: 290 Temperature: 1.350000 Total energy: -301.520490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.520490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.520490 (E_RNA) where: Base-Base interactions energy: -146.282 where: short stacking energy: -92.817 Base-Backbone interact. energy: -1.282 local terms energy: -153.956410 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: 4.945 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1004.646835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.646835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.646835 (E_RNA) where: Base-Base interactions energy: -691.484 where: short stacking energy: -308.921 Base-Backbone interact. energy: -0.143 local terms energy: -313.019147 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -84.745 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -990.900855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.900855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.900855 (E_RNA) where: Base-Base interactions energy: -698.894 where: short stacking energy: -300.057 Base-Backbone interact. energy: 0.348 local terms energy: -292.355033 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -89.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -975.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.807350 (E_RNA) where: Base-Base interactions energy: -671.531 where: short stacking energy: -295.613 Base-Backbone interact. energy: -1.529 local terms energy: -302.746919 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -843.918980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.918980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.918980 (E_RNA) where: Base-Base interactions energy: -587.334 where: short stacking energy: -239.016 Base-Backbone interact. energy: -0.545 local terms energy: -256.039061 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -913.575448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.575448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.575448 (E_RNA) where: Base-Base interactions energy: -670.172 where: short stacking energy: -244.721 Base-Backbone interact. energy: -1.263 local terms energy: -242.140876 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -865.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.100268 (E_RNA) where: Base-Base interactions energy: -612.249 where: short stacking energy: -260.212 Base-Backbone interact. energy: -0.836 local terms energy: -252.015464 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -81.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -761.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.594108 (E_RNA) where: Base-Base interactions energy: -524.174 where: short stacking energy: -258.207 Base-Backbone interact. energy: -0.530 local terms energy: -236.889682 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -613.807538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.807538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.807538 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -180.808 Base-Backbone interact. energy: -2.606 local terms energy: -225.549230 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -466.125119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.125119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.125119 (E_RNA) where: Base-Base interactions energy: -279.578 where: short stacking energy: -160.366 Base-Backbone interact. energy: -2.881 local terms energy: -183.666344 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -17.392 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -295.780908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.780908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.780908 (E_RNA) where: Base-Base interactions energy: -140.288 where: short stacking energy: -97.044 Base-Backbone interact. energy: 2.864 local terms energy: -158.356228 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -995.126492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.126492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.126492 (E_RNA) where: Base-Base interactions energy: -706.213 where: short stacking energy: -294.955 Base-Backbone interact. energy: -0.517 local terms energy: -288.396741 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -66.813 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -81.593 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -990.757860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.757860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.757860 (E_RNA) where: Base-Base interactions energy: -702.732 where: short stacking energy: -298.282 Base-Backbone interact. energy: 6.922 local terms energy: -294.948283 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -87.478 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -977.050664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.050664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.050664 (E_RNA) where: Base-Base interactions energy: -708.411 where: short stacking energy: -287.980 Base-Backbone interact. energy: -1.067 local terms energy: -267.572767 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -81.127 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -872.099387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.099387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.099387 (E_RNA) where: Base-Base interactions energy: -603.645 where: short stacking energy: -247.405 Base-Backbone interact. energy: -1.495 local terms energy: -266.959368 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -903.196798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.196798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.196798 (E_RNA) where: Base-Base interactions energy: -661.509 where: short stacking energy: -269.135 Base-Backbone interact. energy: 0.082 local terms energy: -241.769525 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -65.423 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -855.348904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.348904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.348904 (E_RNA) where: Base-Base interactions energy: -598.946 where: short stacking energy: -260.238 Base-Backbone interact. energy: -0.823 local terms energy: -255.579945 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -77.473 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -751.695043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.695043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.695043 (E_RNA) where: Base-Base interactions energy: -505.949 where: short stacking energy: -226.582 Base-Backbone interact. energy: -1.487 local terms energy: -244.259233 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -595.256233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256233 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -166.828 Base-Backbone interact. energy: 0.943 local terms energy: -227.471223 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -409.880629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.880629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.880629 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -123.377 Base-Backbone interact. energy: -0.507 local terms energy: -180.763355 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -19.639 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -350.722031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.722031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.722031 (E_RNA) where: Base-Base interactions energy: -189.334 where: short stacking energy: -121.278 Base-Backbone interact. energy: 0.183 local terms energy: -161.571757 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1004.386159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.386159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.386159 (E_RNA) where: Base-Base interactions energy: -701.531 where: short stacking energy: -320.273 Base-Backbone interact. energy: -0.411 local terms energy: -302.444367 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -981.758655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.758655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.758655 (E_RNA) where: Base-Base interactions energy: -694.040 where: short stacking energy: -281.055 Base-Backbone interact. energy: -1.534 local terms energy: -286.185193 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -81.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -976.034098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.034098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.034098 (E_RNA) where: Base-Base interactions energy: -687.618 where: short stacking energy: -287.657 Base-Backbone interact. energy: -0.789 local terms energy: -287.627805 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -945.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.762645 (E_RNA) where: Base-Base interactions energy: -673.491 where: short stacking energy: -258.098 Base-Backbone interact. energy: -0.823 local terms energy: -271.448752 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -70.117 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -872.332745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.332745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.332745 (E_RNA) where: Base-Base interactions energy: -620.591 where: short stacking energy: -257.938 Base-Backbone interact. energy: -1.574 local terms energy: -250.167266 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -61.804 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -773.112739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.112739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.112739 (E_RNA) where: Base-Base interactions energy: -506.449 where: short stacking energy: -215.309 Base-Backbone interact. energy: -2.544 local terms energy: -264.119345 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -796.876240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.876240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.876240 (E_RNA) where: Base-Base interactions energy: -536.491 where: short stacking energy: -227.366 Base-Backbone interact. energy: -1.355 local terms energy: -259.030958 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -611.603719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.603719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.603719 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -193.014 Base-Backbone interact. energy: 0.713 local terms energy: -210.313155 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -334.324081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.324081 (E_RNA) where: Base-Base interactions energy: -179.590 where: short stacking energy: -98.038 Base-Backbone interact. energy: 0.498 local terms energy: -155.232097 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -385.325974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.325974 (E_RNA) where: Base-Base interactions energy: -232.588 where: short stacking energy: -125.639 Base-Backbone interact. energy: -1.581 local terms energy: -151.157009 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1010.645902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.645902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.645902 (E_RNA) where: Base-Base interactions energy: -711.792 where: short stacking energy: -307.652 Base-Backbone interact. energy: -2.394 local terms energy: -296.459943 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -84.297 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -993.630431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.630431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.630431 (E_RNA) where: Base-Base interactions energy: -681.646 where: short stacking energy: -301.864 Base-Backbone interact. energy: -0.396 local terms energy: -311.588291 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -86.705 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -931.707715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.707715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.707715 (E_RNA) where: Base-Base interactions energy: -653.721 where: short stacking energy: -274.377 Base-Backbone interact. energy: -1.680 local terms energy: -276.306717 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -77.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -944.866296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.866296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.866296 (E_RNA) where: Base-Base interactions energy: -681.880 where: short stacking energy: -273.834 Base-Backbone interact. energy: -0.341 local terms energy: -262.645103 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -803.792106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.792106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.792106 (E_RNA) where: Base-Base interactions energy: -557.174 where: short stacking energy: -223.438 Base-Backbone interact. energy: -0.995 local terms energy: -245.623007 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -767.666625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.666625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.666625 (E_RNA) where: Base-Base interactions energy: -534.903 where: short stacking energy: -246.867 Base-Backbone interact. energy: -0.767 local terms energy: -231.996349 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -68.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -784.424303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.424303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.424303 (E_RNA) where: Base-Base interactions energy: -532.283 where: short stacking energy: -225.625 Base-Backbone interact. energy: -0.294 local terms energy: -251.847871 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -602.441907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441907 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -192.721 Base-Backbone interact. energy: 2.813 local terms energy: -213.420172 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -420.003476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.003476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.003476 (E_RNA) where: Base-Base interactions energy: -253.899 where: short stacking energy: -128.298 Base-Backbone interact. energy: 4.354 local terms energy: -170.459052 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -370.343468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.343468 (E_RNA) where: Base-Base interactions energy: -209.585 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.279 local terms energy: -160.478979 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -20.097 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1015.202698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.202698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.202698 (E_RNA) where: Base-Base interactions energy: -712.982 where: short stacking energy: -294.919 Base-Backbone interact. energy: -0.802 local terms energy: -301.418343 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -83.399 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -993.291559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.291559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.291559 (E_RNA) where: Base-Base interactions energy: -704.698 where: short stacking energy: -296.017 Base-Backbone interact. energy: -0.871 local terms energy: -287.722309 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -85.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -954.112483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.112483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.112483 (E_RNA) where: Base-Base interactions energy: -669.188 where: short stacking energy: -270.225 Base-Backbone interact. energy: -2.814 local terms energy: -282.110441 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -86.726 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -940.990740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.990740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.990740 (E_RNA) where: Base-Base interactions energy: -661.248 where: short stacking energy: -253.105 Base-Backbone interact. energy: 0.520 local terms energy: -280.263019 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -70.118 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -821.349520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.349520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.349520 (E_RNA) where: Base-Base interactions energy: -570.494 where: short stacking energy: -245.619 Base-Backbone interact. energy: -1.282 local terms energy: -249.573651 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -782.605621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.605621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.605621 (E_RNA) where: Base-Base interactions energy: -535.038 where: short stacking energy: -238.166 Base-Backbone interact. energy: 7.439 local terms energy: -255.006445 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -780.730627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.730627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.730627 (E_RNA) where: Base-Base interactions energy: -526.464 where: short stacking energy: -233.817 Base-Backbone interact. energy: 0.429 local terms energy: -254.695031 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -65.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -560.968440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968440 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.299 local terms energy: -193.127206 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -447.678502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.678502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.678502 (E_RNA) where: Base-Base interactions energy: -254.999 where: short stacking energy: -142.020 Base-Backbone interact. energy: 2.816 local terms energy: -195.494781 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -370.026367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.026367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.026367 (E_RNA) where: Base-Base interactions energy: -201.302 where: short stacking energy: -100.698 Base-Backbone interact. energy: -1.318 local terms energy: -167.406275 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -4.733 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1008.965976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.965976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.965976 (E_RNA) where: Base-Base interactions energy: -706.810 where: short stacking energy: -299.040 Base-Backbone interact. energy: 1.199 local terms energy: -303.354151 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -80.325 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1011.046470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.046470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.046470 (E_RNA) where: Base-Base interactions energy: -708.195 where: short stacking energy: -294.982 Base-Backbone interact. energy: 1.209 local terms energy: -304.060847 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -85.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -939.299251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.299251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.299251 (E_RNA) where: Base-Base interactions energy: -663.043 where: short stacking energy: -272.968 Base-Backbone interact. energy: 1.085 local terms energy: -277.341553 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -71.826 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -932.579214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.579214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.579214 (E_RNA) where: Base-Base interactions energy: -646.824 where: short stacking energy: -283.577 Base-Backbone interact. energy: -0.866 local terms energy: -284.889738 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -87.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -829.202408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.202408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.202408 (E_RNA) where: Base-Base interactions energy: -556.167 where: short stacking energy: -230.155 Base-Backbone interact. energy: -2.602 local terms energy: -270.433392 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -71.051 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -792.810853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.810853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.810853 (E_RNA) where: Base-Base interactions energy: -538.257 where: short stacking energy: -246.223 Base-Backbone interact. energy: 0.613 local terms energy: -255.166339 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -796.896581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.896581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.896581 (E_RNA) where: Base-Base interactions energy: -532.161 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.154 local terms energy: -264.581681 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -567.802557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802557 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -168.473 Base-Backbone interact. energy: -1.237 local terms energy: -202.862605 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -30.938 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: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -426.210343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210343 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -137.644 Base-Backbone interact. energy: -1.313 local terms energy: -178.676275 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -29.486 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -263.152409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.152409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.152409 (E_RNA) where: Base-Base interactions energy: -106.422 where: short stacking energy: -95.634 Base-Backbone interact. energy: -0.627 local terms energy: -156.103400 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -997.743037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.743037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.743037 (E_RNA) where: Base-Base interactions energy: -699.435 where: short stacking energy: -292.448 Base-Backbone interact. energy: -0.619 local terms energy: -297.688726 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -46.921 tors. eta vs tors. theta energy: -81.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -986.501266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.501266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.501266 (E_RNA) where: Base-Base interactions energy: -701.630 where: short stacking energy: -291.005 Base-Backbone interact. energy: -0.409 local terms energy: -284.462340 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -78.370 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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -956.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.391247 (E_RNA) where: Base-Base interactions energy: -690.019 where: short stacking energy: -282.666 Base-Backbone interact. energy: -1.805 local terms energy: -264.567042 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -77.022 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -911.279570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.279570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.279570 (E_RNA) where: Base-Base interactions energy: -617.227 where: short stacking energy: -270.395 Base-Backbone interact. energy: -3.160 local terms energy: -290.893104 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -86.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -812.506370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.506370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.506370 (E_RNA) where: Base-Base interactions energy: -565.216 where: short stacking energy: -231.290 Base-Backbone interact. energy: -1.659 local terms energy: -245.631896 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -807.262852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.262852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.262852 (E_RNA) where: Base-Base interactions energy: -544.054 where: short stacking energy: -236.227 Base-Backbone interact. energy: -2.421 local terms energy: -260.787444 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -773.435543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.435543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.435543 (E_RNA) where: Base-Base interactions energy: -532.712 where: short stacking energy: -239.012 Base-Backbone interact. energy: 0.457 local terms energy: -241.181060 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -567.085553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085553 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -188.259 Base-Backbone interact. energy: -2.077 local terms energy: -174.719494 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -28.636 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: 297 Temperature: 1.300000 Total energy: -439.866902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.866902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.866902 (E_RNA) where: Base-Base interactions energy: -258.248 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.514 local terms energy: -181.105370 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -275.907851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.907851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.907851 (E_RNA) where: Base-Base interactions energy: -127.702 where: short stacking energy: -66.847 Base-Backbone interact. energy: 1.213 local terms energy: -149.418600 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: 9.208 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -986.228889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.228889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.228889 (E_RNA) where: Base-Base interactions energy: -685.336 where: short stacking energy: -282.246 Base-Backbone interact. energy: -0.654 local terms energy: -300.238530 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -66.985 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -85.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1002.254895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.254895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.254895 (E_RNA) where: Base-Base interactions energy: -698.809 where: short stacking energy: -310.546 Base-Backbone interact. energy: -0.459 local terms energy: -302.987275 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -92.555 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -940.038664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.038664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.038664 (E_RNA) where: Base-Base interactions energy: -648.454 where: short stacking energy: -273.414 Base-Backbone interact. energy: 0.095 local terms energy: -291.679697 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -915.358505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.358505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.358505 (E_RNA) where: Base-Base interactions energy: -631.789 where: short stacking energy: -278.588 Base-Backbone interact. energy: -1.337 local terms energy: -282.232289 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -82.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -817.711501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.711501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.711501 (E_RNA) where: Base-Base interactions energy: -546.613 where: short stacking energy: -243.863 Base-Backbone interact. energy: -0.216 local terms energy: -270.882627 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -71.883 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: 298 Temperature: 1.150000 Total energy: -820.009470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.009470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.009470 (E_RNA) where: Base-Base interactions energy: -579.031 where: short stacking energy: -233.577 Base-Backbone interact. energy: -1.470 local terms energy: -239.508042 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -744.801765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.801765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.801765 (E_RNA) where: Base-Base interactions energy: -497.096 where: short stacking energy: -213.763 Base-Backbone interact. energy: -0.041 local terms energy: -247.664210 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -564.198033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.198033 (E_RNA) where: Base-Base interactions energy: -342.117 where: short stacking energy: -180.305 Base-Backbone interact. energy: -1.118 local terms energy: -220.962704 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -32.789 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -475.435077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.435077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.435077 (E_RNA) where: Base-Base interactions energy: -290.448 where: short stacking energy: -139.850 Base-Backbone interact. energy: -2.286 local terms energy: -182.700800 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -277.900751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.900751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.900751 (E_RNA) where: Base-Base interactions energy: -111.323 where: short stacking energy: -87.880 Base-Backbone interact. energy: 2.408 local terms energy: -168.985569 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -985.112559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.112559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.112559 (E_RNA) where: Base-Base interactions energy: -688.684 where: short stacking energy: -288.990 Base-Backbone interact. energy: -2.410 local terms energy: -294.018835 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -981.334894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.334894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.334894 (E_RNA) where: Base-Base interactions energy: -686.533 where: short stacking energy: -264.917 Base-Backbone interact. energy: -1.586 local terms energy: -293.216220 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -77.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -942.581258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.581258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.581258 (E_RNA) where: Base-Base interactions energy: -668.627 where: short stacking energy: -282.771 Base-Backbone interact. energy: -0.336 local terms energy: -273.617667 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -900.877631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.877631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.877631 (E_RNA) where: Base-Base interactions energy: -615.670 where: short stacking energy: -281.387 Base-Backbone interact. energy: 0.339 local terms energy: -285.547293 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -86.694 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -854.086984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.086984 (E_RNA) where: Base-Base interactions energy: -578.623 where: short stacking energy: -253.389 Base-Backbone interact. energy: -0.937 local terms energy: -274.527049 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -75.000 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -784.985612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.985612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.985612 (E_RNA) where: Base-Base interactions energy: -527.704 where: short stacking energy: -238.705 Base-Backbone interact. energy: -0.270 local terms energy: -257.012298 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -795.397644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.397644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.397644 (E_RNA) where: Base-Base interactions energy: -550.333 where: short stacking energy: -237.028 Base-Backbone interact. energy: -1.170 local terms energy: -243.894670 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -562.070420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070420 (E_RNA) where: Base-Base interactions energy: -370.057 where: short stacking energy: -173.051 Base-Backbone interact. energy: 3.301 local terms energy: -195.313825 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -26.412 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -486.629846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.629846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629846 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -149.447 Base-Backbone interact. energy: 0.996 local terms energy: -202.484500 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -22.724 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -255.453996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.453996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.453996 (E_RNA) where: Base-Base interactions energy: -90.722 where: short stacking energy: -83.061 Base-Backbone interact. energy: -1.462 local terms energy: -163.270055 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -6.735 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1021.584285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.584285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.584285 (E_RNA) where: Base-Base interactions energy: -716.341 where: short stacking energy: -311.940 Base-Backbone interact. energy: -0.700 local terms energy: -304.543566 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -89.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -980.899645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.899645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.899645 (E_RNA) where: Base-Base interactions energy: -681.834 where: short stacking energy: -289.661 Base-Backbone interact. energy: 0.057 local terms energy: -299.123215 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -85.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -952.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.063891 (E_RNA) where: Base-Base interactions energy: -657.019 where: short stacking energy: -278.942 Base-Backbone interact. energy: -0.183 local terms energy: -294.861714 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -83.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -917.614086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.614086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.614086 (E_RNA) where: Base-Base interactions energy: -651.297 where: short stacking energy: -284.773 Base-Backbone interact. energy: -1.232 local terms energy: -265.084750 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -75.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -856.144493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.144493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.144493 (E_RNA) where: Base-Base interactions energy: -603.948 where: short stacking energy: -265.503 Base-Backbone interact. energy: -0.610 local terms energy: -251.585884 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -782.124317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.124317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.124317 (E_RNA) where: Base-Base interactions energy: -512.935 where: short stacking energy: -229.416 Base-Backbone interact. energy: -1.530 local terms energy: -267.659998 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -70.795 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -776.245343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.245343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.245343 (E_RNA) where: Base-Base interactions energy: -535.036 where: short stacking energy: -216.932 Base-Backbone interact. energy: -1.573 local terms energy: -239.636845 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -62.562 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -547.387967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.387967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387967 (E_RNA) where: Base-Base interactions energy: -323.983 where: short stacking energy: -155.182 Base-Backbone interact. energy: -1.106 local terms energy: -222.299072 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -516.104766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.104766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104766 (E_RNA) where: Base-Base interactions energy: -311.292 where: short stacking energy: -177.565 Base-Backbone interact. energy: -1.576 local terms energy: -203.236717 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -251.509277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.509277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.509277 (E_RNA) where: Base-Base interactions energy: -103.324 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.545 local terms energy: -147.640435 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: 9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1019.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.855782 (E_RNA) where: Base-Base interactions energy: -726.859 where: short stacking energy: -307.300 Base-Backbone interact. energy: -1.046 local terms energy: -291.950675 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -85.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -996.565086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.565086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.565086 (E_RNA) where: Base-Base interactions energy: -696.797 where: short stacking energy: -307.978 Base-Backbone interact. energy: -1.743 local terms energy: -298.025174 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -88.131 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -952.451180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.451180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.451180 (E_RNA) where: Base-Base interactions energy: -664.313 where: short stacking energy: -277.995 Base-Backbone interact. energy: -1.899 local terms energy: -286.239060 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -82.348 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -934.050787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.050787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.050787 (E_RNA) where: Base-Base interactions energy: -647.065 where: short stacking energy: -278.440 Base-Backbone interact. energy: -0.990 local terms energy: -285.995384 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -78.015 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -851.034947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.034947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.034947 (E_RNA) where: Base-Base interactions energy: -590.084 where: short stacking energy: -266.960 Base-Backbone interact. energy: -1.613 local terms energy: -259.338625 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -76.826 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: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -811.479764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.479764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.479764 (E_RNA) where: Base-Base interactions energy: -576.898 where: short stacking energy: -236.452 Base-Backbone interact. energy: 0.333 local terms energy: -234.914564 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -786.913064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.913064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.913064 (E_RNA) where: Base-Base interactions energy: -541.974 where: short stacking energy: -259.537 Base-Backbone interact. energy: 0.255 local terms energy: -245.194393 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -563.714451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714451 (E_RNA) where: Base-Base interactions energy: -357.413 where: short stacking energy: -178.396 Base-Backbone interact. energy: -0.799 local terms energy: -205.503342 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -34.723 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -401.054746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.054746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.054746 (E_RNA) where: Base-Base interactions energy: -239.415 where: short stacking energy: -139.257 Base-Backbone interact. energy: -2.169 local terms energy: -159.470451 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -15.206 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: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -237.485046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.485046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.485046 (E_RNA) where: Base-Base interactions energy: -95.018 where: short stacking energy: -73.798 Base-Backbone interact. energy: 1.809 local terms energy: -144.275406 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: 12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1005.745676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.745676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.745676 (E_RNA) where: Base-Base interactions energy: -697.756 where: short stacking energy: -300.757 Base-Backbone interact. energy: -0.083 local terms energy: -307.906666 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -87.185 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: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -999.508770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.508770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.508770 (E_RNA) where: Base-Base interactions energy: -686.842 where: short stacking energy: -296.408 Base-Backbone interact. energy: -0.451 local terms energy: -312.215550 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -92.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -941.646936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.646936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.646936 (E_RNA) where: Base-Base interactions energy: -658.224 where: short stacking energy: -281.036 Base-Backbone interact. energy: -1.506 local terms energy: -281.917618 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -936.467845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.467845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.467845 (E_RNA) where: Base-Base interactions energy: -655.156 where: short stacking energy: -277.813 Base-Backbone interact. energy: 0.335 local terms energy: -281.646851 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -862.117668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.117668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.117668 (E_RNA) where: Base-Base interactions energy: -586.322 where: short stacking energy: -260.384 Base-Backbone interact. energy: -0.677 local terms energy: -275.119113 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -811.936303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.936303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.936303 (E_RNA) where: Base-Base interactions energy: -580.736 where: short stacking energy: -247.471 Base-Backbone interact. energy: 0.765 local terms energy: -231.964686 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -71.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -762.855664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.855664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.855664 (E_RNA) where: Base-Base interactions energy: -519.289 where: short stacking energy: -219.443 Base-Backbone interact. energy: 0.122 local terms energy: -243.689532 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -58.207 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -562.443869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443869 (E_RNA) where: Base-Base interactions energy: -349.206 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.554 local terms energy: -212.683935 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -26.241 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -438.341317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.341317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.341317 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -140.897 Base-Backbone interact. energy: -1.990 local terms energy: -175.929441 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -332.079450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.079450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.079450 (E_RNA) where: Base-Base interactions energy: -167.267 where: short stacking energy: -116.585 Base-Backbone interact. energy: -1.111 local terms energy: -163.701491 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1025.776677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.776677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.776677 (E_RNA) where: Base-Base interactions energy: -714.919 where: short stacking energy: -319.897 Base-Backbone interact. energy: 0.058 local terms energy: -310.915334 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -93.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -995.793285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.793285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.793285 (E_RNA) where: Base-Base interactions energy: -700.051 where: short stacking energy: -292.735 Base-Backbone interact. energy: -0.447 local terms energy: -295.295757 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -85.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -935.902058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.902058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.902058 (E_RNA) where: Base-Base interactions energy: -668.486 where: short stacking energy: -268.415 Base-Backbone interact. energy: -1.754 local terms energy: -265.661501 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -75.597 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -949.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.370547 (E_RNA) where: Base-Base interactions energy: -663.275 where: short stacking energy: -284.305 Base-Backbone interact. energy: -0.555 local terms energy: -285.540905 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -80.211 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -846.989007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.989007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.989007 (E_RNA) where: Base-Base interactions energy: -586.069 where: short stacking energy: -258.130 Base-Backbone interact. energy: -1.724 local terms energy: -259.196052 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -814.859713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.859713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.859713 (E_RNA) where: Base-Base interactions energy: -555.222 where: short stacking energy: -223.794 Base-Backbone interact. energy: -0.346 local terms energy: -259.291830 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -60.276 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -734.971683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.971683 (E_RNA) where: Base-Base interactions energy: -493.490 where: short stacking energy: -217.939 Base-Backbone interact. energy: 0.636 local terms energy: -242.117632 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -598.391843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.391843 (E_RNA) where: Base-Base interactions energy: -381.112 where: short stacking energy: -189.697 Base-Backbone interact. energy: -0.197 local terms energy: -217.082234 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -40.957 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -432.051990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.051990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.051990 (E_RNA) where: Base-Base interactions energy: -254.283 where: short stacking energy: -125.618 Base-Backbone interact. energy: 0.830 local terms energy: -178.599234 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -310.277422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.277422 (E_RNA) where: Base-Base interactions energy: -153.514 where: short stacking energy: -113.215 Base-Backbone interact. energy: -1.297 local terms energy: -155.466971 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.257 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1015.414251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.414251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.414251 (E_RNA) where: Base-Base interactions energy: -722.394 where: short stacking energy: -315.372 Base-Backbone interact. energy: -1.093 local terms energy: -291.926767 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -97.733 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -990.620367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.620367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.620367 (E_RNA) where: Base-Base interactions energy: -688.259 where: short stacking energy: -288.879 Base-Backbone interact. energy: -0.077 local terms energy: -302.284200 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -89.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -979.695560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.695560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.695560 (E_RNA) where: Base-Base interactions energy: -682.258 where: short stacking energy: -305.610 Base-Backbone interact. energy: -0.482 local terms energy: -296.955984 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -88.327 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -934.054466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.054466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.054466 (E_RNA) where: Base-Base interactions energy: -652.690 where: short stacking energy: -274.746 Base-Backbone interact. energy: 0.077 local terms energy: -281.441238 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -75.878 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -893.997838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.997838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.997838 (E_RNA) where: Base-Base interactions energy: -619.193 where: short stacking energy: -260.643 Base-Backbone interact. energy: -1.794 local terms energy: -273.010784 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -77.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -813.410611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.410611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.410611 (E_RNA) where: Base-Base interactions energy: -570.893 where: short stacking energy: -237.809 Base-Backbone interact. energy: -0.988 local terms energy: -241.529609 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -60.009 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -734.051801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.051801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.051801 (E_RNA) where: Base-Base interactions energy: -495.076 where: short stacking energy: -226.097 Base-Backbone interact. energy: -1.334 local terms energy: -237.642003 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -54.115 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -595.623348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623348 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -202.242 Base-Backbone interact. energy: -1.105 local terms energy: -200.271743 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -445.156532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.156532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.156532 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -119.904 Base-Backbone interact. energy: -1.121 local terms energy: -169.243611 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -17.242 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -289.653210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.653210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.653210 (E_RNA) where: Base-Base interactions energy: -131.134 where: short stacking energy: -79.463 Base-Backbone interact. energy: -0.328 local terms energy: -158.191045 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: 2.763 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1018.354154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.354154 (E_RNA) where: Base-Base interactions energy: -706.086 where: short stacking energy: -308.984 Base-Backbone interact. energy: -1.560 local terms energy: -310.708768 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1001.818674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.818674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.818674 (E_RNA) where: Base-Base interactions energy: -687.492 where: short stacking energy: -297.935 Base-Backbone interact. energy: -1.771 local terms energy: -312.555100 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -95.138 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -973.481796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.481796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.481796 (E_RNA) where: Base-Base interactions energy: -676.092 where: short stacking energy: -303.660 Base-Backbone interact. energy: -1.461 local terms energy: -295.928524 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -85.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -879.001113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.001113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.001113 (E_RNA) where: Base-Base interactions energy: -585.682 where: short stacking energy: -245.140 Base-Backbone interact. energy: -1.352 local terms energy: -291.968016 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -876.895824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.895824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.895824 (E_RNA) where: Base-Base interactions energy: -607.558 where: short stacking energy: -269.844 Base-Backbone interact. energy: 0.929 local terms energy: -270.266643 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -803.161802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.161802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.161802 (E_RNA) where: Base-Base interactions energy: -566.521 where: short stacking energy: -234.210 Base-Backbone interact. energy: -0.648 local terms energy: -235.993463 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -761.836669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.836669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.836669 (E_RNA) where: Base-Base interactions energy: -519.692 where: short stacking energy: -228.800 Base-Backbone interact. energy: -0.061 local terms energy: -242.083259 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -585.304088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304088 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.395 local terms energy: -220.916924 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -460.735151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.735151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.735151 (E_RNA) where: Base-Base interactions energy: -276.093 where: short stacking energy: -152.103 Base-Backbone interact. energy: 1.215 local terms energy: -185.857545 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -238.360207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.360207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.360207 (E_RNA) where: Base-Base interactions energy: -100.039 where: short stacking energy: -95.074 Base-Backbone interact. energy: 1.071 local terms energy: -139.391992 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: 1.782 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: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1035.219440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.219440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.219440 (E_RNA) where: Base-Base interactions energy: -722.251 where: short stacking energy: -304.686 Base-Backbone interact. energy: -0.906 local terms energy: -312.062387 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -93.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -994.622098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.622098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.622098 (E_RNA) where: Base-Base interactions energy: -696.382 where: short stacking energy: -302.386 Base-Backbone interact. energy: 0.362 local terms energy: -298.601523 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -91.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -970.572761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.572761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.572761 (E_RNA) where: Base-Base interactions energy: -681.004 where: short stacking energy: -287.439 Base-Backbone interact. energy: 0.993 local terms energy: -290.561687 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -86.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -892.806240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.806240 (E_RNA) where: Base-Base interactions energy: -625.242 where: short stacking energy: -249.418 Base-Backbone interact. energy: 0.438 local terms energy: -268.002655 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -874.032891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.032891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.032891 (E_RNA) where: Base-Base interactions energy: -612.122 where: short stacking energy: -261.912 Base-Backbone interact. energy: 1.099 local terms energy: -263.009924 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -809.709610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.709610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.709610 (E_RNA) where: Base-Base interactions energy: -551.239 where: short stacking energy: -246.797 Base-Backbone interact. energy: -2.121 local terms energy: -256.349932 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -766.433055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.433055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.433055 (E_RNA) where: Base-Base interactions energy: -513.941 where: short stacking energy: -230.297 Base-Backbone interact. energy: -1.334 local terms energy: -251.157479 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -671.189830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.189830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.189830 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -200.915 Base-Backbone interact. energy: -0.569 local terms energy: -227.327534 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -456.355627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.355627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.355627 (E_RNA) where: Base-Base interactions energy: -284.619 where: short stacking energy: -140.535 Base-Backbone interact. energy: -1.350 local terms energy: -170.386458 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -245.886372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.886372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.886372 (E_RNA) where: Base-Base interactions energy: -91.948 where: short stacking energy: -91.361 Base-Backbone interact. energy: -1.366 local terms energy: -152.572241 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: 11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1023.890227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.890227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.890227 (E_RNA) where: Base-Base interactions energy: -719.157 where: short stacking energy: -303.018 Base-Backbone interact. energy: -0.628 local terms energy: -304.105227 where: bonds (distance) C4'-P energy: -60.926 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -87.777 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: 307 Temperature: 0.950000 Total energy: -1008.206856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.206856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.206856 (E_RNA) where: Base-Base interactions energy: -700.491 where: short stacking energy: -297.705 Base-Backbone interact. energy: -2.031 local terms energy: -305.684496 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -961.324915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.324915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.324915 (E_RNA) where: Base-Base interactions energy: -655.097 where: short stacking energy: -288.349 Base-Backbone interact. energy: -2.225 local terms energy: -304.002799 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -88.730 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -895.256933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.256933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.256933 (E_RNA) where: Base-Base interactions energy: -605.192 where: short stacking energy: -252.991 Base-Backbone interact. energy: -1.608 local terms energy: -288.457025 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -76.093 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: 307 Temperature: 1.100000 Total energy: -862.933989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.933989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.933989 (E_RNA) where: Base-Base interactions energy: -587.950 where: short stacking energy: -240.748 Base-Backbone interact. energy: 1.578 local terms energy: -276.561929 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -74.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -831.459664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.459664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.459664 (E_RNA) where: Base-Base interactions energy: -574.995 where: short stacking energy: -252.739 Base-Backbone interact. energy: 0.155 local terms energy: -256.619997 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -75.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -782.772358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.772358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.772358 (E_RNA) where: Base-Base interactions energy: -531.417 where: short stacking energy: -241.409 Base-Backbone interact. energy: -1.250 local terms energy: -250.104574 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -643.113589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.113589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.113589 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -195.053 Base-Backbone interact. energy: 0.673 local terms energy: -212.592949 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -489.632940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632940 (E_RNA) where: Base-Base interactions energy: -314.563 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.808 local terms energy: -174.261927 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -248.712684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.712684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.712684 (E_RNA) where: Base-Base interactions energy: -108.193 where: short stacking energy: -81.155 Base-Backbone interact. energy: 0.132 local terms energy: -140.651498 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1025.457191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.457191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.457191 (E_RNA) where: Base-Base interactions energy: -706.574 where: short stacking energy: -298.438 Base-Backbone interact. energy: -1.396 local terms energy: -317.487436 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -986.823112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.823112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.823112 (E_RNA) where: Base-Base interactions energy: -693.008 where: short stacking energy: -293.958 Base-Backbone interact. energy: -3.722 local terms energy: -290.093402 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -87.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -974.953020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.953020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.953020 (E_RNA) where: Base-Base interactions energy: -676.028 where: short stacking energy: -290.363 Base-Backbone interact. energy: -0.016 local terms energy: -298.908547 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -92.239 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -913.287705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.287705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.287705 (E_RNA) where: Base-Base interactions energy: -642.051 where: short stacking energy: -272.366 Base-Backbone interact. energy: -0.803 local terms energy: -270.433426 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -74.253 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: 308 Temperature: 1.100000 Total energy: -851.301173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.301173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.301173 (E_RNA) where: Base-Base interactions energy: -573.011 where: short stacking energy: -256.904 Base-Backbone interact. energy: -2.132 local terms energy: -276.158417 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -813.799085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.799085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.799085 (E_RNA) where: Base-Base interactions energy: -567.392 where: short stacking energy: -242.898 Base-Backbone interact. energy: -0.828 local terms energy: -245.578774 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -777.407111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.407111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.407111 (E_RNA) where: Base-Base interactions energy: -523.897 where: short stacking energy: -234.816 Base-Backbone interact. energy: 0.157 local terms energy: -253.667502 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -72.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -676.068678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.068678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.068678 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -210.856 Base-Backbone interact. energy: 1.084 local terms energy: -204.343833 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -471.975994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.975994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.975994 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -141.849 Base-Backbone interact. energy: -1.037 local terms energy: -179.038752 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -251.722328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.722328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.722328 (E_RNA) where: Base-Base interactions energy: -90.141 where: short stacking energy: -63.519 Base-Backbone interact. energy: 0.620 local terms energy: -162.201663 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: 7.510 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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1006.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.809684 (E_RNA) where: Base-Base interactions energy: -710.386 where: short stacking energy: -295.550 Base-Backbone interact. energy: -3.211 local terms energy: -293.212480 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -88.078 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: 309 Temperature: 0.950000 Total energy: -992.640178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.640178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.640178 (E_RNA) where: Base-Base interactions energy: -700.103 where: short stacking energy: -296.706 Base-Backbone interact. energy: -1.465 local terms energy: -291.072534 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -86.198 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -973.573424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.573424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.573424 (E_RNA) where: Base-Base interactions energy: -669.255 where: short stacking energy: -283.122 Base-Backbone interact. energy: -0.437 local terms energy: -303.881494 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -88.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -920.452202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.452202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.452202 (E_RNA) where: Base-Base interactions energy: -643.789 where: short stacking energy: -274.231 Base-Backbone interact. energy: 1.419 local terms energy: -278.081780 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -867.761858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.761858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.761858 (E_RNA) where: Base-Base interactions energy: -592.170 where: short stacking energy: -251.672 Base-Backbone interact. energy: 0.106 local terms energy: -275.697525 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -77.604 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -829.176360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.176360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.176360 (E_RNA) where: Base-Base interactions energy: -580.555 where: short stacking energy: -250.824 Base-Backbone interact. energy: -1.480 local terms energy: -247.142123 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -66.684 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -765.466631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.466631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.466631 (E_RNA) where: Base-Base interactions energy: -526.505 where: short stacking energy: -239.207 Base-Backbone interact. energy: -1.525 local terms energy: -237.436690 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -55.804 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: 309 Temperature: 1.250000 Total energy: -635.695528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.695528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.695528 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -193.121 Base-Backbone interact. energy: -0.298 local terms energy: -210.289374 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -30.940 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -426.661309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.661309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.661309 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -122.334 Base-Backbone interact. energy: -0.866 local terms energy: -186.005332 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -238.422045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.422045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.422045 (E_RNA) where: Base-Base interactions energy: -91.798 where: short stacking energy: -72.487 Base-Backbone interact. energy: -1.119 local terms energy: -145.505216 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1017.527453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.527453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.527453 (E_RNA) where: Base-Base interactions energy: -707.977 where: short stacking energy: -280.997 Base-Backbone interact. energy: -2.123 local terms energy: -307.427637 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -86.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1008.356321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.356321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.356321 (E_RNA) where: Base-Base interactions energy: -702.387 where: short stacking energy: -305.231 Base-Backbone interact. energy: -1.632 local terms energy: -304.337284 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -93.575 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: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -970.662437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.662437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.662437 (E_RNA) where: Base-Base interactions energy: -663.289 where: short stacking energy: -281.635 Base-Backbone interact. energy: -1.212 local terms energy: -306.161361 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -90.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -913.577766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.577766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.577766 (E_RNA) where: Base-Base interactions energy: -644.801 where: short stacking energy: -266.987 Base-Backbone interact. energy: -0.954 local terms energy: -267.822701 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -73.911 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -856.876430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.876430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.876430 (E_RNA) where: Base-Base interactions energy: -571.022 where: short stacking energy: -235.682 Base-Backbone interact. energy: 3.131 local terms energy: -288.986126 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -72.116 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -835.661219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.661219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.661219 (E_RNA) where: Base-Base interactions energy: -583.681 where: short stacking energy: -252.385 Base-Backbone interact. energy: -0.768 local terms energy: -251.212647 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -766.394673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.394673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.394673 (E_RNA) where: Base-Base interactions energy: -522.078 where: short stacking energy: -251.452 Base-Backbone interact. energy: -0.850 local terms energy: -243.466350 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -61.027 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -621.254830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.254830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.254830 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -182.398 Base-Backbone interact. energy: -1.171 local terms energy: -220.786045 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -403.317064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.317064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.317064 (E_RNA) where: Base-Base interactions energy: -233.407 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.425 local terms energy: -169.485109 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -14.014 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -266.158927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.158927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.158927 (E_RNA) where: Base-Base interactions energy: -113.604 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.412 local terms energy: -152.142720 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1022.019888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.019888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.019888 (E_RNA) where: Base-Base interactions energy: -707.420 where: short stacking energy: -293.694 Base-Backbone interact. energy: -0.184 local terms energy: -314.415984 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -87.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -980.283682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.283682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.283682 (E_RNA) where: Base-Base interactions energy: -684.076 where: short stacking energy: -295.557 Base-Backbone interact. energy: -1.474 local terms energy: -294.733141 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -88.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -990.318133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.318133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.318133 (E_RNA) where: Base-Base interactions energy: -680.491 where: short stacking energy: -281.097 Base-Backbone interact. energy: -1.700 local terms energy: -308.127130 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -893.010017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.010017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.010017 (E_RNA) where: Base-Base interactions energy: -618.367 where: short stacking energy: -262.570 Base-Backbone interact. energy: -0.981 local terms energy: -273.662550 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -83.527 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -873.072160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.072160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.072160 (E_RNA) where: Base-Base interactions energy: -604.518 where: short stacking energy: -247.870 Base-Backbone interact. energy: -1.181 local terms energy: -267.373075 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -60.076 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -832.261438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.261438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.261438 (E_RNA) where: Base-Base interactions energy: -602.419 where: short stacking energy: -239.009 Base-Backbone interact. energy: 3.054 local terms energy: -232.897046 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -64.663 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -756.119109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.119109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.119109 (E_RNA) where: Base-Base interactions energy: -503.417 where: short stacking energy: -209.978 Base-Backbone interact. energy: -1.762 local terms energy: -250.940819 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -607.931958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931958 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -184.619 Base-Backbone interact. energy: -1.035 local terms energy: -215.405985 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -28.107 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -422.716487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.716487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.716487 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -127.557 Base-Backbone interact. energy: 0.218 local terms energy: -178.623535 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -315.361839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.361839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.361839 (E_RNA) where: Base-Base interactions energy: -141.608 where: short stacking energy: -107.398 Base-Backbone interact. energy: -0.811 local terms energy: -172.942476 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1029.356335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.356335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.356335 (E_RNA) where: Base-Base interactions energy: -716.841 where: short stacking energy: -296.330 Base-Backbone interact. energy: -0.847 local terms energy: -311.668290 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -91.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -999.445871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.445871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.445871 (E_RNA) where: Base-Base interactions energy: -707.213 where: short stacking energy: -297.692 Base-Backbone interact. energy: -2.193 local terms energy: -290.039849 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -87.328 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -918.146676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.146676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.146676 (E_RNA) where: Base-Base interactions energy: -631.803 where: short stacking energy: -278.899 Base-Backbone interact. energy: -0.784 local terms energy: -285.560023 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -951.387187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.387187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.387187 (E_RNA) where: Base-Base interactions energy: -668.381 where: short stacking energy: -285.229 Base-Backbone interact. energy: 1.007 local terms energy: -284.012680 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -890.217998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.217998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.217998 (E_RNA) where: Base-Base interactions energy: -631.615 where: short stacking energy: -251.374 Base-Backbone interact. energy: -1.852 local terms energy: -256.750536 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -74.497 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -815.802232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.802232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.802232 (E_RNA) where: Base-Base interactions energy: -554.744 where: short stacking energy: -236.424 Base-Backbone interact. energy: -2.261 local terms energy: -258.797041 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -64.269 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -772.200109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.200109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.200109 (E_RNA) where: Base-Base interactions energy: -517.507 where: short stacking energy: -240.998 Base-Backbone interact. energy: -1.251 local terms energy: -253.441613 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -68.006 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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -577.911615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911615 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -177.184 Base-Backbone interact. energy: -1.439 local terms energy: -189.973370 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -440.633711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.633711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.633711 (E_RNA) where: Base-Base interactions energy: -260.073 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.701 local terms energy: -179.859215 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -325.015067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.015067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.015067 (E_RNA) where: Base-Base interactions energy: -144.612 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.941 local terms energy: -179.462919 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1010.118864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.118864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.118864 (E_RNA) where: Base-Base interactions energy: -710.904 where: short stacking energy: -309.713 Base-Backbone interact. energy: -2.739 local terms energy: -296.476509 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -947.698910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.698910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.698910 (E_RNA) where: Base-Base interactions energy: -642.979 where: short stacking energy: -290.312 Base-Backbone interact. energy: -2.156 local terms energy: -302.563999 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -87.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -987.232577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.232577 (E_RNA) where: Base-Base interactions energy: -681.536 where: short stacking energy: -291.911 Base-Backbone interact. energy: -1.880 local terms energy: -303.817376 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -88.863 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -956.991650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.991650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.991650 (E_RNA) where: Base-Base interactions energy: -663.462 where: short stacking energy: -278.042 Base-Backbone interact. energy: -1.557 local terms energy: -291.972619 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -86.909 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -869.912765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.912765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.912765 (E_RNA) where: Base-Base interactions energy: -612.080 where: short stacking energy: -258.717 Base-Backbone interact. energy: -0.920 local terms energy: -256.912767 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -815.312049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.312049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.312049 (E_RNA) where: Base-Base interactions energy: -565.184 where: short stacking energy: -231.726 Base-Backbone interact. energy: -1.368 local terms energy: -248.759944 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -53.625 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -754.378777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.378777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.378777 (E_RNA) where: Base-Base interactions energy: -505.520 where: short stacking energy: -223.251 Base-Backbone interact. energy: -0.056 local terms energy: -248.803575 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -588.077658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077658 (E_RNA) where: Base-Base interactions energy: -374.401 where: short stacking energy: -165.260 Base-Backbone interact. energy: 0.988 local terms energy: -214.664729 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -455.571040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.571040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.571040 (E_RNA) where: Base-Base interactions energy: -262.731 where: short stacking energy: -131.386 Base-Backbone interact. energy: 0.521 local terms energy: -193.360665 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -303.940540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.940540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.940540 (E_RNA) where: Base-Base interactions energy: -154.418 where: short stacking energy: -99.173 Base-Backbone interact. energy: 0.862 local terms energy: -150.384671 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: 4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1017.038246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.038246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.038246 (E_RNA) where: Base-Base interactions energy: -716.702 where: short stacking energy: -310.171 Base-Backbone interact. energy: -0.972 local terms energy: -299.364377 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -89.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -957.546341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.546341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.546341 (E_RNA) where: Base-Base interactions energy: -661.586 where: short stacking energy: -293.271 Base-Backbone interact. energy: -2.363 local terms energy: -293.597298 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -88.139 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -982.662662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.662662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.662662 (E_RNA) where: Base-Base interactions energy: -690.023 where: short stacking energy: -299.208 Base-Backbone interact. energy: 3.753 local terms energy: -296.392873 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -85.837 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -950.030498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.030498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.030498 (E_RNA) where: Base-Base interactions energy: -665.114 where: short stacking energy: -294.844 Base-Backbone interact. energy: -0.919 local terms energy: -283.997777 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -880.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.424334 (E_RNA) where: Base-Base interactions energy: -626.686 where: short stacking energy: -260.622 Base-Backbone interact. energy: -1.405 local terms energy: -252.333339 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -71.740 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -838.436050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.436050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.436050 (E_RNA) where: Base-Base interactions energy: -593.222 where: short stacking energy: -245.415 Base-Backbone interact. energy: -2.120 local terms energy: -243.094130 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -68.742 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: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -772.692795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.692795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.692795 (E_RNA) where: Base-Base interactions energy: -529.392 where: short stacking energy: -227.865 Base-Backbone interact. energy: -0.925 local terms energy: -242.375663 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -625.012551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.012551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.012551 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -186.132 Base-Backbone interact. energy: 2.720 local terms energy: -229.474281 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -35.868 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -456.345582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.345582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.345582 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.244 local terms energy: -176.920094 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -297.006673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.006673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.006673 (E_RNA) where: Base-Base interactions energy: -143.245 where: short stacking energy: -90.058 Base-Backbone interact. energy: -1.389 local terms energy: -152.373070 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: 8.130 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1011.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.077804 (E_RNA) where: Base-Base interactions energy: -708.476 where: short stacking energy: -297.679 Base-Backbone interact. energy: -1.956 local terms energy: -300.646587 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -85.010 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -942.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.513187 (E_RNA) where: Base-Base interactions energy: -639.504 where: short stacking energy: -279.395 Base-Backbone interact. energy: -1.382 local terms energy: -301.627552 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -970.409094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.409094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.409094 (E_RNA) where: Base-Base interactions energy: -671.357 where: short stacking energy: -282.257 Base-Backbone interact. energy: -1.626 local terms energy: -297.425657 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -881.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.746272 (E_RNA) where: Base-Base interactions energy: -611.108 where: short stacking energy: -257.167 Base-Backbone interact. energy: -1.035 local terms energy: -269.603779 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -67.774 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -924.149485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.149485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.149485 (E_RNA) where: Base-Base interactions energy: -643.784 where: short stacking energy: -288.078 Base-Backbone interact. energy: -0.206 local terms energy: -280.159899 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -86.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -856.797873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.797873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.797873 (E_RNA) where: Base-Base interactions energy: -592.157 where: short stacking energy: -247.971 Base-Backbone interact. energy: 1.434 local terms energy: -266.075022 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -66.942 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -711.397327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.397327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.397327 (E_RNA) where: Base-Base interactions energy: -494.201 where: short stacking energy: -193.877 Base-Backbone interact. energy: -2.187 local terms energy: -215.008711 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -603.838767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838767 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -166.388 Base-Backbone interact. energy: -1.217 local terms energy: -217.347652 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -393.349941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.349941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.349941 (E_RNA) where: Base-Base interactions energy: -217.987 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.441 local terms energy: -174.921523 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -11.620 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -303.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.315610 (E_RNA) where: Base-Base interactions energy: -144.722 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.638 local terms energy: -157.954804 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1006.804160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.804160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.804160 (E_RNA) where: Base-Base interactions energy: -701.141 where: short stacking energy: -292.657 Base-Backbone interact. energy: -1.836 local terms energy: -303.826974 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -67.508 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -88.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -943.415497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.415497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.415497 (E_RNA) where: Base-Base interactions energy: -637.185 where: short stacking energy: -273.879 Base-Backbone interact. energy: -0.488 local terms energy: -305.741586 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -87.890 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: 316 Temperature: 1.000000 Total energy: -982.610319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.610319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.610319 (E_RNA) where: Base-Base interactions energy: -690.964 where: short stacking energy: -312.923 Base-Backbone interact. energy: -0.613 local terms energy: -291.033197 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -87.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -892.363880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.363880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.363880 (E_RNA) where: Base-Base interactions energy: -629.613 where: short stacking energy: -273.150 Base-Backbone interact. energy: -2.340 local terms energy: -260.410462 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -72.911 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -934.934702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.934702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.934702 (E_RNA) where: Base-Base interactions energy: -638.785 where: short stacking energy: -290.475 Base-Backbone interact. energy: -1.933 local terms energy: -294.216878 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -85.624 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -845.625630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.625630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.625630 (E_RNA) where: Base-Base interactions energy: -572.676 where: short stacking energy: -254.859 Base-Backbone interact. energy: -1.644 local terms energy: -271.305408 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -72.517 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -739.532419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.532419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.532419 (E_RNA) where: Base-Base interactions energy: -492.444 where: short stacking energy: -211.441 Base-Backbone interact. energy: -1.973 local terms energy: -245.115416 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -54.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -603.092464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092464 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -186.057 Base-Backbone interact. energy: -2.423 local terms energy: -192.764496 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -362.542640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.542640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.542640 (E_RNA) where: Base-Base interactions energy: -201.302 where: short stacking energy: -111.704 Base-Backbone interact. energy: -1.346 local terms energy: -159.894562 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -10.982 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -292.946418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.946418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.946418 (E_RNA) where: Base-Base interactions energy: -144.247 where: short stacking energy: -89.898 Base-Backbone interact. energy: -1.294 local terms energy: -147.405372 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1027.627872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.627872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.627872 (E_RNA) where: Base-Base interactions energy: -725.382 where: short stacking energy: -297.146 Base-Backbone interact. energy: -2.031 local terms energy: -300.214972 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -91.576 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -944.887928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.887928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.887928 (E_RNA) where: Base-Base interactions energy: -637.453 where: short stacking energy: -279.534 Base-Backbone interact. energy: -2.313 local terms energy: -305.121752 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -88.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -967.820714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.820714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.820714 (E_RNA) where: Base-Base interactions energy: -679.114 where: short stacking energy: -285.885 Base-Backbone interact. energy: -2.290 local terms energy: -286.417406 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -84.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -939.349560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.349560 (E_RNA) where: Base-Base interactions energy: -638.456 where: short stacking energy: -260.938 Base-Backbone interact. energy: -0.336 local terms energy: -300.557323 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -91.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -860.009740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.009740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.009740 (E_RNA) where: Base-Base interactions energy: -608.659 where: short stacking energy: -254.780 Base-Backbone interact. energy: -0.638 local terms energy: -250.712561 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -850.796386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.796386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.796386 (E_RNA) where: Base-Base interactions energy: -599.856 where: short stacking energy: -259.913 Base-Backbone interact. energy: -1.581 local terms energy: -249.359018 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -749.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.866702 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -228.109 Base-Backbone interact. energy: -0.753 local terms energy: -235.684233 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -59.748 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: 317 Temperature: 1.250000 Total energy: -618.342574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.342574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.342574 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -181.139 Base-Backbone interact. energy: -3.541 local terms energy: -208.935691 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -32.630 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -331.190447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.190447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.190447 (E_RNA) where: Base-Base interactions energy: -167.875 where: short stacking energy: -113.706 Base-Backbone interact. energy: -1.632 local terms energy: -161.683366 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -258.700599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.700599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.700599 (E_RNA) where: Base-Base interactions energy: -95.639 where: short stacking energy: -82.635 Base-Backbone interact. energy: 0.102 local terms energy: -163.163550 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -5.093 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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1025.006811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.006811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.006811 (E_RNA) where: Base-Base interactions energy: -709.521 where: short stacking energy: -295.553 Base-Backbone interact. energy: -2.298 local terms energy: -313.187773 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -88.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -969.643149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.643149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.643149 (E_RNA) where: Base-Base interactions energy: -661.614 where: short stacking energy: -278.710 Base-Backbone interact. energy: -1.220 local terms energy: -306.808848 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -88.575 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -952.567253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.567253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.567253 (E_RNA) where: Base-Base interactions energy: -666.068 where: short stacking energy: -285.455 Base-Backbone interact. energy: -0.096 local terms energy: -286.403706 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -90.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -929.538818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.538818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.538818 (E_RNA) where: Base-Base interactions energy: -641.251 where: short stacking energy: -263.224 Base-Backbone interact. energy: -2.803 local terms energy: -285.484601 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -83.621 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -884.539026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.539026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.539026 (E_RNA) where: Base-Base interactions energy: -608.476 where: short stacking energy: -259.845 Base-Backbone interact. energy: -0.403 local terms energy: -275.659969 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -842.436999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.436999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.436999 (E_RNA) where: Base-Base interactions energy: -592.515 where: short stacking energy: -241.256 Base-Backbone interact. energy: 0.519 local terms energy: -250.440725 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -63.957 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -768.343721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.343721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.343721 (E_RNA) where: Base-Base interactions energy: -527.632 where: short stacking energy: -228.100 Base-Backbone interact. energy: -0.603 local terms energy: -240.108851 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -649.415670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.415670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.415670 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -192.743 Base-Backbone interact. energy: -1.648 local terms energy: -228.017374 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -33.438 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -264.293655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.293655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.293655 (E_RNA) where: Base-Base interactions energy: -100.144 where: short stacking energy: -99.913 Base-Backbone interact. energy: 0.118 local terms energy: -164.267082 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -311.396690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.396690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.396690 (E_RNA) where: Base-Base interactions energy: -166.116 where: short stacking energy: -87.174 Base-Backbone interact. energy: 1.488 local terms energy: -146.768730 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1004.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.936696 (E_RNA) where: Base-Base interactions energy: -707.181 where: short stacking energy: -294.077 Base-Backbone interact. energy: -0.868 local terms energy: -296.888015 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -88.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -981.830617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.830617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.830617 (E_RNA) where: Base-Base interactions energy: -684.769 where: short stacking energy: -284.607 Base-Backbone interact. energy: 0.361 local terms energy: -297.422324 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -85.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -931.002623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.002623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.002623 (E_RNA) where: Base-Base interactions energy: -642.110 where: short stacking energy: -255.972 Base-Backbone interact. energy: -1.547 local terms energy: -287.346009 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -971.891229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.891229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.891229 (E_RNA) where: Base-Base interactions energy: -679.520 where: short stacking energy: -296.936 Base-Backbone interact. energy: -0.995 local terms energy: -291.376158 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -880.228721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.228721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.228721 (E_RNA) where: Base-Base interactions energy: -611.034 where: short stacking energy: -276.986 Base-Backbone interact. energy: -2.869 local terms energy: -266.325117 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -71.520 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -843.029546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.029546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.029546 (E_RNA) where: Base-Base interactions energy: -593.815 where: short stacking energy: -240.069 Base-Backbone interact. energy: 4.183 local terms energy: -253.396617 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -767.947851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.947851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.947851 (E_RNA) where: Base-Base interactions energy: -525.539 where: short stacking energy: -246.486 Base-Backbone interact. energy: -0.933 local terms energy: -241.475572 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -60.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -658.434297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.434297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.434297 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -205.467 Base-Backbone interact. energy: -0.809 local terms energy: -222.618814 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -56.785 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -295.851660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.851660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.851660 (E_RNA) where: Base-Base interactions energy: -118.278 where: short stacking energy: -78.128 Base-Backbone interact. energy: -1.800 local terms energy: -175.773374 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -235.681597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.681597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.681597 (E_RNA) where: Base-Base interactions energy: -88.125 where: short stacking energy: -80.973 Base-Backbone interact. energy: 2.062 local terms energy: -149.618360 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1038.777685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.777685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.777685 (E_RNA) where: Base-Base interactions energy: -724.241 where: short stacking energy: -303.579 Base-Backbone interact. energy: -1.673 local terms energy: -312.863838 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -976.264610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.264610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.264610 (E_RNA) where: Base-Base interactions energy: -690.223 where: short stacking energy: -293.781 Base-Backbone interact. energy: -0.401 local terms energy: -285.640601 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -84.731 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -971.548534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.548534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.548534 (E_RNA) where: Base-Base interactions energy: -692.950 where: short stacking energy: -285.613 Base-Backbone interact. energy: -0.806 local terms energy: -277.793209 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -896.349269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.349269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.349269 (E_RNA) where: Base-Base interactions energy: -613.330 where: short stacking energy: -246.545 Base-Backbone interact. energy: 0.722 local terms energy: -283.742183 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -80.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -845.153267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.153267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.153267 (E_RNA) where: Base-Base interactions energy: -593.870 where: short stacking energy: -238.029 Base-Backbone interact. energy: -2.416 local terms energy: -248.867550 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -64.232 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: 320 Temperature: 1.150000 Total energy: -835.501735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.501735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.501735 (E_RNA) where: Base-Base interactions energy: -585.408 where: short stacking energy: -252.592 Base-Backbone interact. energy: -2.190 local terms energy: -247.903987 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -68.790 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -747.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.372224 (E_RNA) where: Base-Base interactions energy: -513.179 where: short stacking energy: -221.352 Base-Backbone interact. energy: -0.643 local terms energy: -233.550413 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -643.105954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.105954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.105954 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -184.162 Base-Backbone interact. energy: -1.361 local terms energy: -222.430253 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -291.972424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.972424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.972424 (E_RNA) where: Base-Base interactions energy: -122.243 where: short stacking energy: -82.928 Base-Backbone interact. energy: 1.499 local terms energy: -171.228623 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -249.206925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.206925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.206925 (E_RNA) where: Base-Base interactions energy: -91.275 where: short stacking energy: -79.021 Base-Backbone interact. energy: 2.578 local terms energy: -160.510117 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1029.371630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.371630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.371630 (E_RNA) where: Base-Base interactions energy: -727.616 where: short stacking energy: -298.613 Base-Backbone interact. energy: -1.149 local terms energy: -300.607416 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -89.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -977.679940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.679940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.679940 (E_RNA) where: Base-Base interactions energy: -666.302 where: short stacking energy: -289.418 Base-Backbone interact. energy: -1.334 local terms energy: -310.044617 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -959.593244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.593244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.593244 (E_RNA) where: Base-Base interactions energy: -679.369 where: short stacking energy: -291.080 Base-Backbone interact. energy: -2.355 local terms energy: -277.869155 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -85.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -904.797466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.797466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.797466 (E_RNA) where: Base-Base interactions energy: -643.345 where: short stacking energy: -280.190 Base-Backbone interact. energy: -1.025 local terms energy: -260.428257 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -73.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -864.470384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.470384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.470384 (E_RNA) where: Base-Base interactions energy: -608.178 where: short stacking energy: -263.167 Base-Backbone interact. energy: -2.155 local terms energy: -254.137108 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -834.803105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.803105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.803105 (E_RNA) where: Base-Base interactions energy: -575.644 where: short stacking energy: -236.345 Base-Backbone interact. energy: -1.361 local terms energy: -257.797960 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -726.435758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.435758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.435758 (E_RNA) where: Base-Base interactions energy: -490.703 where: short stacking energy: -215.613 Base-Backbone interact. energy: -1.082 local terms energy: -234.650993 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -35.719 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -639.774983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.774983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.774983 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -175.259 Base-Backbone interact. energy: 4.067 local terms energy: -221.621832 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -280.493023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.493023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.493023 (E_RNA) where: Base-Base interactions energy: -123.106 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.769 local terms energy: -156.617703 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -8.953 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -245.452410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.452410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.452410 (E_RNA) where: Base-Base interactions energy: -87.977 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.456 local terms energy: -157.019961 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1004.858939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.858939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.858939 (E_RNA) where: Base-Base interactions energy: -690.927 where: short stacking energy: -297.690 Base-Backbone interact. energy: -0.202 local terms energy: -313.730207 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -96.654 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1008.575946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.575946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.575946 (E_RNA) where: Base-Base interactions energy: -707.592 where: short stacking energy: -295.624 Base-Backbone interact. energy: -0.542 local terms energy: -300.441865 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -87.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -977.044992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.044992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.044992 (E_RNA) where: Base-Base interactions energy: -674.987 where: short stacking energy: -289.625 Base-Backbone interact. energy: -0.494 local terms energy: -301.564299 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -89.568 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -900.173338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.173338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.173338 (E_RNA) where: Base-Base interactions energy: -631.719 where: short stacking energy: -272.260 Base-Backbone interact. energy: -2.597 local terms energy: -265.858148 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -77.296 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -861.800986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.800986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.800986 (E_RNA) where: Base-Base interactions energy: -578.425 where: short stacking energy: -232.566 Base-Backbone interact. energy: -0.669 local terms energy: -282.706124 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -71.428 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -822.013523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.013523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.013523 (E_RNA) where: Base-Base interactions energy: -558.058 where: short stacking energy: -227.827 Base-Backbone interact. energy: -1.183 local terms energy: -262.772398 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -754.067806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.067806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.067806 (E_RNA) where: Base-Base interactions energy: -505.442 where: short stacking energy: -231.550 Base-Backbone interact. energy: -2.726 local terms energy: -245.899080 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -652.170433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.170433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.170433 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.546 local terms energy: -225.596703 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -36.921 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -289.022607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.022607 (E_RNA) where: Base-Base interactions energy: -132.220 where: short stacking energy: -96.060 Base-Backbone interact. energy: -1.737 local terms energy: -155.065483 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -8.422 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -262.908728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.908728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.908728 (E_RNA) where: Base-Base interactions energy: -105.478 where: short stacking energy: -99.392 Base-Backbone interact. energy: 2.330 local terms energy: -159.760429 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1008.329360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.329360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.329360 (E_RNA) where: Base-Base interactions energy: -687.837 where: short stacking energy: -299.120 Base-Backbone interact. energy: -0.487 local terms energy: -320.005369 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -94.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1014.419485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.419485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.419485 (E_RNA) where: Base-Base interactions energy: -723.468 where: short stacking energy: -283.006 Base-Backbone interact. energy: -0.282 local terms energy: -290.669460 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -80.777 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -975.592581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.592581 (E_RNA) where: Base-Base interactions energy: -670.418 where: short stacking energy: -299.529 Base-Backbone interact. energy: -0.216 local terms energy: -304.958492 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -94.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -887.462458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.462458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.462458 (E_RNA) where: Base-Base interactions energy: -611.725 where: short stacking energy: -261.377 Base-Backbone interact. energy: 0.177 local terms energy: -275.914007 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -860.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.581762 (E_RNA) where: Base-Base interactions energy: -608.376 where: short stacking energy: -244.328 Base-Backbone interact. energy: 3.311 local terms energy: -255.516655 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -70.572 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -849.106709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.106709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.106709 (E_RNA) where: Base-Base interactions energy: -581.397 where: short stacking energy: -242.067 Base-Backbone interact. energy: -1.871 local terms energy: -265.838432 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -68.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -758.679881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.679881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.679881 (E_RNA) where: Base-Base interactions energy: -505.820 where: short stacking energy: -239.558 Base-Backbone interact. energy: -2.915 local terms energy: -249.945471 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -67.162 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -671.807098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.807098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.807098 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -195.312 Base-Backbone interact. energy: -1.098 local terms energy: -221.347736 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -321.015331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.015331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.015331 (E_RNA) where: Base-Base interactions energy: -165.959 where: short stacking energy: -116.736 Base-Backbone interact. energy: 1.598 local terms energy: -156.654403 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -222.833603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.833603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.833603 (E_RNA) where: Base-Base interactions energy: -88.103 where: short stacking energy: -78.435 Base-Backbone interact. energy: -2.195 local terms energy: -132.535307 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: 9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1034.085624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.085624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.085624 (E_RNA) where: Base-Base interactions energy: -724.074 where: short stacking energy: -301.798 Base-Backbone interact. energy: -1.349 local terms energy: -308.663076 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -990.609418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.609418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.609418 (E_RNA) where: Base-Base interactions energy: -689.358 where: short stacking energy: -304.048 Base-Backbone interact. energy: -0.862 local terms energy: -300.388798 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -90.780 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -970.835203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.835203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.835203 (E_RNA) where: Base-Base interactions energy: -688.870 where: short stacking energy: -288.513 Base-Backbone interact. energy: -0.254 local terms energy: -281.711174 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -82.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -878.004414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.004414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.004414 (E_RNA) where: Base-Base interactions energy: -612.182 where: short stacking energy: -258.044 Base-Backbone interact. energy: -2.089 local terms energy: -263.733861 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -78.036 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -858.892950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.892950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.892950 (E_RNA) where: Base-Base interactions energy: -597.414 where: short stacking energy: -266.762 Base-Backbone interact. energy: -0.984 local terms energy: -260.494120 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -819.267372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.267372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.267372 (E_RNA) where: Base-Base interactions energy: -571.185 where: short stacking energy: -244.557 Base-Backbone interact. energy: -0.568 local terms energy: -247.513779 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -65.497 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -739.342835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.342835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.342835 (E_RNA) where: Base-Base interactions energy: -502.793 where: short stacking energy: -234.356 Base-Backbone interact. energy: -0.748 local terms energy: -235.802287 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -70.495 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -649.229228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.229228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.229228 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -190.858 Base-Backbone interact. energy: -0.746 local terms energy: -220.556577 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -331.375061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.375061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.375061 (E_RNA) where: Base-Base interactions energy: -151.098 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.853 local terms energy: -179.424418 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -263.534354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.534354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.534354 (E_RNA) where: Base-Base interactions energy: -105.469 where: short stacking energy: -87.075 Base-Backbone interact. energy: 0.343 local terms energy: -158.407475 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1026.499456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.499456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.499456 (E_RNA) where: Base-Base interactions energy: -708.878 where: short stacking energy: -290.901 Base-Backbone interact. energy: -0.443 local terms energy: -317.178032 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -86.159 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -994.642915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.642915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.642915 (E_RNA) where: Base-Base interactions energy: -698.636 where: short stacking energy: -296.374 Base-Backbone interact. energy: -1.218 local terms energy: -294.788577 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -87.403 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -958.187977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.187977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.187977 (E_RNA) where: Base-Base interactions energy: -658.710 where: short stacking energy: -270.002 Base-Backbone interact. energy: -1.210 local terms energy: -298.267323 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -88.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -878.613831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.613831 (E_RNA) where: Base-Base interactions energy: -611.479 where: short stacking energy: -263.152 Base-Backbone interact. energy: -0.583 local terms energy: -266.551798 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -859.384150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.384150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.384150 (E_RNA) where: Base-Base interactions energy: -608.169 where: short stacking energy: -263.776 Base-Backbone interact. energy: 4.048 local terms energy: -255.262589 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -820.791754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.791754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.791754 (E_RNA) where: Base-Base interactions energy: -569.946 where: short stacking energy: -249.251 Base-Backbone interact. energy: -1.362 local terms energy: -249.484342 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -744.995825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.995825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.995825 (E_RNA) where: Base-Base interactions energy: -503.983 where: short stacking energy: -239.439 Base-Backbone interact. energy: -0.454 local terms energy: -240.558746 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -677.194100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.194100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.194100 (E_RNA) where: Base-Base interactions energy: -458.880 where: short stacking energy: -196.609 Base-Backbone interact. energy: -0.622 local terms energy: -217.692143 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -31.119 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -326.806062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.806062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.806062 (E_RNA) where: Base-Base interactions energy: -143.192 where: short stacking energy: -95.741 Base-Backbone interact. energy: -1.796 local terms energy: -181.817709 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -246.101360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101360 (E_RNA) where: Base-Base interactions energy: -90.113 where: short stacking energy: -79.129 Base-Backbone interact. energy: -1.889 local terms energy: -154.099432 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: 1.592 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1022.293860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.293860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.293860 (E_RNA) where: Base-Base interactions energy: -713.888 where: short stacking energy: -315.763 Base-Backbone interact. energy: -1.690 local terms energy: -306.715994 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -89.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1007.326606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.326606 (E_RNA) where: Base-Base interactions energy: -693.451 where: short stacking energy: -304.958 Base-Backbone interact. energy: -3.240 local terms energy: -310.635191 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -92.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -956.220754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.220754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.220754 (E_RNA) where: Base-Base interactions energy: -665.159 where: short stacking energy: -274.406 Base-Backbone interact. energy: -0.981 local terms energy: -290.080310 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -85.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -855.697412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.697412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.697412 (E_RNA) where: Base-Base interactions energy: -600.551 where: short stacking energy: -264.227 Base-Backbone interact. energy: -1.971 local terms energy: -253.175439 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -874.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.953622 (E_RNA) where: Base-Base interactions energy: -594.416 where: short stacking energy: -255.848 Base-Backbone interact. energy: -1.603 local terms energy: -278.934965 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -78.252 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: 326 Temperature: 1.150000 Total energy: -839.661631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.661631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.661631 (E_RNA) where: Base-Base interactions energy: -586.040 where: short stacking energy: -240.938 Base-Backbone interact. energy: 3.942 local terms energy: -257.563444 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -756.911428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.911428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.911428 (E_RNA) where: Base-Base interactions energy: -522.893 where: short stacking energy: -217.152 Base-Backbone interact. energy: -0.778 local terms energy: -233.240039 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -646.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.967360 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -180.209 Base-Backbone interact. energy: -4.595 local terms energy: -195.126783 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -35.081 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: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -338.698655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.698655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.698655 (E_RNA) where: Base-Base interactions energy: -162.676 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.215 local terms energy: -175.807313 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -7.696 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -267.106126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.106126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.106126 (E_RNA) where: Base-Base interactions energy: -114.768 where: short stacking energy: -95.631 Base-Backbone interact. energy: -1.399 local terms energy: -150.939097 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1021.686730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.686730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.686730 (E_RNA) where: Base-Base interactions energy: -723.118 where: short stacking energy: -303.729 Base-Backbone interact. energy: -2.488 local terms energy: -296.080920 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -90.225 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -993.816825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.816825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.816825 (E_RNA) where: Base-Base interactions energy: -694.614 where: short stacking energy: -297.607 Base-Backbone interact. energy: 0.961 local terms energy: -300.163890 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -88.041 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -968.479059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.479059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.479059 (E_RNA) where: Base-Base interactions energy: -669.245 where: short stacking energy: -301.344 Base-Backbone interact. energy: -0.928 local terms energy: -298.306286 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -867.736223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.736223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.736223 (E_RNA) where: Base-Base interactions energy: -570.015 where: short stacking energy: -261.957 Base-Backbone interact. energy: -1.368 local terms energy: -296.353344 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -82.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -854.788067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.788067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.788067 (E_RNA) where: Base-Base interactions energy: -587.045 where: short stacking energy: -254.343 Base-Backbone interact. energy: 5.762 local terms energy: -273.505690 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -72.659 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -844.457582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.457582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.457582 (E_RNA) where: Base-Base interactions energy: -603.498 where: short stacking energy: -254.481 Base-Backbone interact. energy: 1.648 local terms energy: -242.607258 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -76.446 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -765.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.031900 (E_RNA) where: Base-Base interactions energy: -516.443 where: short stacking energy: -218.691 Base-Backbone interact. energy: -0.685 local terms energy: -247.904560 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -34.742 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -616.218687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.218687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.218687 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -194.658 Base-Backbone interact. energy: -1.542 local terms energy: -208.140137 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -51.379 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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -401.003546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.003546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.003546 (E_RNA) where: Base-Base interactions energy: -232.970 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.692 local terms energy: -167.341437 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -293.587839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.587839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587839 (E_RNA) where: Base-Base interactions energy: -127.124 where: short stacking energy: -81.590 Base-Backbone interact. energy: -1.675 local terms energy: -164.789320 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1019.454727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.454727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.454727 (E_RNA) where: Base-Base interactions energy: -713.303 where: short stacking energy: -300.980 Base-Backbone interact. energy: -2.204 local terms energy: -303.948237 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -62.729 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -88.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -981.502892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.502892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.502892 (E_RNA) where: Base-Base interactions energy: -687.870 where: short stacking energy: -302.130 Base-Backbone interact. energy: 0.951 local terms energy: -294.583655 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -92.767 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -973.159354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.159354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.159354 (E_RNA) where: Base-Base interactions energy: -679.961 where: short stacking energy: -294.916 Base-Backbone interact. energy: -0.680 local terms energy: -292.518210 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -87.312 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -875.345067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.345067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.345067 (E_RNA) where: Base-Base interactions energy: -595.458 where: short stacking energy: -266.322 Base-Backbone interact. energy: -0.732 local terms energy: -279.154709 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -861.013067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.013067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.013067 (E_RNA) where: Base-Base interactions energy: -591.572 where: short stacking energy: -262.353 Base-Backbone interact. energy: 0.735 local terms energy: -270.176559 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -824.056012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.056012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.056012 (E_RNA) where: Base-Base interactions energy: -551.797 where: short stacking energy: -243.239 Base-Backbone interact. energy: 1.457 local terms energy: -273.715859 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -763.757573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.757573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.757573 (E_RNA) where: Base-Base interactions energy: -509.342 where: short stacking energy: -216.579 Base-Backbone interact. energy: -0.934 local terms energy: -253.481912 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -62.483 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -620.611408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.611408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.611408 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -188.524 Base-Backbone interact. energy: -2.028 local terms energy: -214.172395 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -419.294215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.294215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.294215 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.371 local terms energy: -162.075276 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -306.065279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.065279 (E_RNA) where: Base-Base interactions energy: -152.519 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.628 local terms energy: -152.917682 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -13.776 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1013.238999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.238999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.238999 (E_RNA) where: Base-Base interactions energy: -718.313 where: short stacking energy: -305.456 Base-Backbone interact. energy: -0.810 local terms energy: -294.115503 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -93.629 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1002.312843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.312843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.312843 (E_RNA) where: Base-Base interactions energy: -703.155 where: short stacking energy: -288.143 Base-Backbone interact. energy: -0.543 local terms energy: -298.614156 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -95.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -998.313446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.313446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.313446 (E_RNA) where: Base-Base interactions energy: -684.455 where: short stacking energy: -278.105 Base-Backbone interact. energy: -1.576 local terms energy: -312.282080 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -89.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -884.392724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.392724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.392724 (E_RNA) where: Base-Base interactions energy: -618.425 where: short stacking energy: -265.783 Base-Backbone interact. energy: -0.281 local terms energy: -265.687033 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -81.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -849.929286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.929286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.929286 (E_RNA) where: Base-Base interactions energy: -573.537 where: short stacking energy: -256.219 Base-Backbone interact. energy: -1.167 local terms energy: -275.225830 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -850.628259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.628259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.628259 (E_RNA) where: Base-Base interactions energy: -610.434 where: short stacking energy: -244.421 Base-Backbone interact. energy: -0.121 local terms energy: -240.074142 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -729.568499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.568499 (E_RNA) where: Base-Base interactions energy: -497.308 where: short stacking energy: -227.413 Base-Backbone interact. energy: 1.020 local terms energy: -233.280613 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -55.203 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: 329 Temperature: 1.250000 Total energy: -596.798071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.798071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798071 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -169.153 Base-Backbone interact. energy: -1.541 local terms energy: -227.515940 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -33.071 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -516.585722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.585722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.585722 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -151.220 Base-Backbone interact. energy: -1.334 local terms energy: -172.490753 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -24.250 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -298.932715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.932715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.932715 (E_RNA) where: Base-Base interactions energy: -130.359 where: short stacking energy: -93.177 Base-Backbone interact. energy: -1.283 local terms energy: -167.290874 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -17.950 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1020.318331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.318331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.318331 (E_RNA) where: Base-Base interactions energy: -714.599 where: short stacking energy: -312.891 Base-Backbone interact. energy: -1.467 local terms energy: -304.252808 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -63.437 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -88.409 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -992.327845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.327845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.327845 (E_RNA) where: Base-Base interactions energy: -696.781 where: short stacking energy: -293.043 Base-Backbone interact. energy: 0.920 local terms energy: -296.467362 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -87.235 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -980.942910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.942910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.942910 (E_RNA) where: Base-Base interactions energy: -685.867 where: short stacking energy: -276.621 Base-Backbone interact. energy: -0.181 local terms energy: -294.895063 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -86.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -897.985663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.985663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.985663 (E_RNA) where: Base-Base interactions energy: -622.553 where: short stacking energy: -262.102 Base-Backbone interact. energy: -0.304 local terms energy: -275.128090 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -77.063 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -883.926117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.926117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.926117 (E_RNA) where: Base-Base interactions energy: -626.370 where: short stacking energy: -250.439 Base-Backbone interact. energy: -1.408 local terms energy: -256.147376 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -870.019991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.019991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.019991 (E_RNA) where: Base-Base interactions energy: -596.852 where: short stacking energy: -255.605 Base-Backbone interact. energy: 0.265 local terms energy: -273.432939 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -762.451180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.451180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.451180 (E_RNA) where: Base-Base interactions energy: -509.346 where: short stacking energy: -234.655 Base-Backbone interact. energy: -0.551 local terms energy: -252.554196 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -61.376 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: 330 Temperature: 1.250000 Total energy: -583.717343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717343 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -193.878 Base-Backbone interact. energy: 2.285 local terms energy: -200.239532 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -544.496808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496808 (E_RNA) where: Base-Base interactions energy: -327.087 where: short stacking energy: -155.831 Base-Backbone interact. energy: -1.299 local terms energy: -216.111613 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -256.260714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.260714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.260714 (E_RNA) where: Base-Base interactions energy: -98.672 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.406 local terms energy: -157.182792 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: 8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1025.231673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.231673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.231673 (E_RNA) where: Base-Base interactions energy: -709.924 where: short stacking energy: -306.839 Base-Backbone interact. energy: -1.311 local terms energy: -313.996019 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -86.082 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: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1004.366545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.366545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.366545 (E_RNA) where: Base-Base interactions energy: -724.085 where: short stacking energy: -304.991 Base-Backbone interact. energy: -1.532 local terms energy: -278.749190 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -959.937479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.937479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.937479 (E_RNA) where: Base-Base interactions energy: -674.739 where: short stacking energy: -294.587 Base-Backbone interact. energy: -1.794 local terms energy: -283.404578 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -86.130 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -903.190924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.190924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.190924 (E_RNA) where: Base-Base interactions energy: -630.587 where: short stacking energy: -265.071 Base-Backbone interact. energy: -1.029 local terms energy: -271.574561 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -877.594380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.594380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.594380 (E_RNA) where: Base-Base interactions energy: -599.942 where: short stacking energy: -252.484 Base-Backbone interact. energy: 3.332 local terms energy: -280.984477 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -853.394526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.394526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.394526 (E_RNA) where: Base-Base interactions energy: -602.585 where: short stacking energy: -250.460 Base-Backbone interact. energy: -1.190 local terms energy: -249.619422 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -84.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -791.220614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.220614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.220614 (E_RNA) where: Base-Base interactions energy: -530.831 where: short stacking energy: -249.926 Base-Backbone interact. energy: -1.775 local terms energy: -258.615470 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -563.734543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.734543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734543 (E_RNA) where: Base-Base interactions energy: -352.291 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.570 local terms energy: -210.873245 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -30.525 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -522.571091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.571091 (E_RNA) where: Base-Base interactions energy: -333.973 where: short stacking energy: -141.378 Base-Backbone interact. energy: -1.153 local terms energy: -187.445108 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -258.069775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.069775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.069775 (E_RNA) where: Base-Base interactions energy: -106.709 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.520 local terms energy: -150.841573 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: 8.026 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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1020.441050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.441050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.441050 (E_RNA) where: Base-Base interactions energy: -703.422 where: short stacking energy: -312.666 Base-Backbone interact. energy: -1.642 local terms energy: -315.377261 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -90.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1005.498232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.498232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.498232 (E_RNA) where: Base-Base interactions energy: -699.845 where: short stacking energy: -308.556 Base-Backbone interact. energy: -2.259 local terms energy: -303.393907 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -976.669527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.669527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.669527 (E_RNA) where: Base-Base interactions energy: -681.636 where: short stacking energy: -291.861 Base-Backbone interact. energy: 0.371 local terms energy: -295.404215 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -90.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -902.361956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.361956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.361956 (E_RNA) where: Base-Base interactions energy: -628.482 where: short stacking energy: -271.024 Base-Backbone interact. energy: 3.398 local terms energy: -277.278455 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -890.335189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.335189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.335189 (E_RNA) where: Base-Base interactions energy: -606.264 where: short stacking energy: -268.165 Base-Backbone interact. energy: -2.366 local terms energy: -281.705438 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -79.799 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -833.132958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.132958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.132958 (E_RNA) where: Base-Base interactions energy: -564.827 where: short stacking energy: -222.849 Base-Backbone interact. energy: -0.503 local terms energy: -267.802778 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -771.339664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.339664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.339664 (E_RNA) where: Base-Base interactions energy: -518.404 where: short stacking energy: -226.118 Base-Backbone interact. energy: -1.790 local terms energy: -251.145592 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -584.939725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939725 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -189.660 Base-Backbone interact. energy: -0.125 local terms energy: -197.597270 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -532.961262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.961262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.961262 (E_RNA) where: Base-Base interactions energy: -334.038 where: short stacking energy: -159.939 Base-Backbone interact. energy: 0.772 local terms energy: -199.695921 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -245.254201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.254201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.254201 (E_RNA) where: Base-Base interactions energy: -93.647 where: short stacking energy: -83.220 Base-Backbone interact. energy: -1.163 local terms energy: -150.444473 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: 7.653 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1024.636168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.636168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.636168 (E_RNA) where: Base-Base interactions energy: -712.137 where: short stacking energy: -313.638 Base-Backbone interact. energy: -4.725 local terms energy: -307.773785 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -89.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1006.487357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.487357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.487357 (E_RNA) where: Base-Base interactions energy: -705.095 where: short stacking energy: -313.443 Base-Backbone interact. energy: 0.365 local terms energy: -301.757479 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -89.450 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: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -968.010141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.010141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.010141 (E_RNA) where: Base-Base interactions energy: -676.999 where: short stacking energy: -291.833 Base-Backbone interact. energy: -3.109 local terms energy: -287.902494 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -84.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -913.585367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.585367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.585367 (E_RNA) where: Base-Base interactions energy: -632.375 where: short stacking energy: -292.263 Base-Backbone interact. energy: -1.166 local terms energy: -280.044088 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -84.599 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -854.794232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.794232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.794232 (E_RNA) where: Base-Base interactions energy: -581.782 where: short stacking energy: -245.923 Base-Backbone interact. energy: -1.036 local terms energy: -271.976091 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -844.923233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.923233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.923233 (E_RNA) where: Base-Base interactions energy: -574.612 where: short stacking energy: -253.399 Base-Backbone interact. energy: -0.018 local terms energy: -270.293227 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -768.923046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.923046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.923046 (E_RNA) where: Base-Base interactions energy: -522.030 where: short stacking energy: -244.417 Base-Backbone interact. energy: -1.043 local terms energy: -245.850303 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -561.693721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693721 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.319 local terms energy: -203.283644 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -542.549973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549973 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -190.153 Base-Backbone interact. energy: -2.323 local terms energy: -178.039342 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -258.692382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.692382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.692382 (E_RNA) where: Base-Base interactions energy: -119.421 where: short stacking energy: -101.200 Base-Backbone interact. energy: -1.286 local terms energy: -137.985142 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1028.262036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.262036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.262036 (E_RNA) where: Base-Base interactions energy: -705.621 where: short stacking energy: -308.393 Base-Backbone interact. energy: -1.789 local terms energy: -320.851843 where: bonds (distance) C4'-P energy: -60.404 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -89.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -996.810726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.810726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.810726 (E_RNA) where: Base-Base interactions energy: -708.421 where: short stacking energy: -309.762 Base-Backbone interact. energy: -0.509 local terms energy: -287.881239 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -84.646 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -984.937309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.937309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.937309 (E_RNA) where: Base-Base interactions energy: -681.966 where: short stacking energy: -299.893 Base-Backbone interact. energy: -1.695 local terms energy: -301.275568 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -87.016 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -912.515301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.515301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.515301 (E_RNA) where: Base-Base interactions energy: -645.245 where: short stacking energy: -290.951 Base-Backbone interact. energy: -0.342 local terms energy: -266.928759 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -79.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -868.725309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.725309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.725309 (E_RNA) where: Base-Base interactions energy: -613.605 where: short stacking energy: -242.933 Base-Backbone interact. energy: -1.702 local terms energy: -253.418462 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -64.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -827.603978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.603978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.603978 (E_RNA) where: Base-Base interactions energy: -586.647 where: short stacking energy: -260.295 Base-Backbone interact. energy: 1.806 local terms energy: -242.763165 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -80.433 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -766.928070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.928070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.928070 (E_RNA) where: Base-Base interactions energy: -519.516 where: short stacking energy: -229.561 Base-Backbone interact. energy: -2.794 local terms energy: -244.617612 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -66.225 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -541.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303016 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -181.869 Base-Backbone interact. energy: -0.319 local terms energy: -190.652425 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -574.975776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975776 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.400 local terms energy: -202.978667 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -251.573471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.573471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573471 (E_RNA) where: Base-Base interactions energy: -118.679 where: short stacking energy: -72.394 Base-Backbone interact. energy: -1.613 local terms energy: -131.281279 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: 11.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1035.228687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.228687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.228687 (E_RNA) where: Base-Base interactions energy: -715.086 where: short stacking energy: -312.316 Base-Backbone interact. energy: -0.601 local terms energy: -319.541894 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -95.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -992.110653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.110653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.110653 (E_RNA) where: Base-Base interactions energy: -688.872 where: short stacking energy: -292.059 Base-Backbone interact. energy: -1.311 local terms energy: -301.927548 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -82.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -966.320648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.320648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.320648 (E_RNA) where: Base-Base interactions energy: -678.791 where: short stacking energy: -297.174 Base-Backbone interact. energy: -1.463 local terms energy: -286.066730 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -86.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -898.555468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.555468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.555468 (E_RNA) where: Base-Base interactions energy: -633.158 where: short stacking energy: -257.604 Base-Backbone interact. energy: -1.417 local terms energy: -263.980602 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -66.170 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -908.225815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.225815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.225815 (E_RNA) where: Base-Base interactions energy: -629.426 where: short stacking energy: -274.504 Base-Backbone interact. energy: -1.036 local terms energy: -277.763322 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -846.297294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.297294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.297294 (E_RNA) where: Base-Base interactions energy: -562.085 where: short stacking energy: -261.409 Base-Backbone interact. energy: 0.461 local terms energy: -284.673876 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -770.449975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.449975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.449975 (E_RNA) where: Base-Base interactions energy: -521.041 where: short stacking energy: -224.114 Base-Backbone interact. energy: 0.788 local terms energy: -250.196824 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -570.083734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083734 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.278 local terms energy: -177.121924 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -494.030922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.030922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030922 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -124.862 Base-Backbone interact. energy: 0.920 local terms energy: -186.500628 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -252.231871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.231871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.231871 (E_RNA) where: Base-Base interactions energy: -91.662 where: short stacking energy: -77.929 Base-Backbone interact. energy: -1.260 local terms energy: -159.309320 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: 3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1012.446357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.446357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.446357 (E_RNA) where: Base-Base interactions energy: -700.590 where: short stacking energy: -301.407 Base-Backbone interact. energy: -0.669 local terms energy: -311.186624 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -91.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -983.761452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.761452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.761452 (E_RNA) where: Base-Base interactions energy: -679.964 where: short stacking energy: -291.265 Base-Backbone interact. energy: -1.920 local terms energy: -301.876904 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -91.665 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -977.637631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.637631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.637631 (E_RNA) where: Base-Base interactions energy: -678.546 where: short stacking energy: -280.336 Base-Backbone interact. energy: 5.215 local terms energy: -304.306923 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -91.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -890.223207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.223207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.223207 (E_RNA) where: Base-Base interactions energy: -636.053 where: short stacking energy: -265.656 Base-Backbone interact. energy: -1.523 local terms energy: -252.646712 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -888.221636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.221636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.221636 (E_RNA) where: Base-Base interactions energy: -606.150 where: short stacking energy: -263.663 Base-Backbone interact. energy: -2.863 local terms energy: -279.208075 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -853.945594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.945594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.945594 (E_RNA) where: Base-Base interactions energy: -589.355 where: short stacking energy: -244.689 Base-Backbone interact. energy: -1.685 local terms energy: -262.905461 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -776.147753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.147753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.147753 (E_RNA) where: Base-Base interactions energy: -534.617 where: short stacking energy: -239.865 Base-Backbone interact. energy: 0.046 local terms energy: -241.576701 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -64.394 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -568.675978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675978 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -164.793 Base-Backbone interact. energy: 2.047 local terms energy: -197.529368 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -509.478369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478369 (E_RNA) where: Base-Base interactions energy: -314.268 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.995 local terms energy: -194.214602 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -307.110131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.110131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.110131 (E_RNA) where: Base-Base interactions energy: -153.997 where: short stacking energy: -97.952 Base-Backbone interact. energy: -2.006 local terms energy: -151.107063 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: 5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1011.733164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.733164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.733164 (E_RNA) where: Base-Base interactions energy: -713.316 where: short stacking energy: -305.815 Base-Backbone interact. energy: -0.916 local terms energy: -297.501459 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -92.220 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -984.083226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.083226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.083226 (E_RNA) where: Base-Base interactions energy: -692.615 where: short stacking energy: -304.075 Base-Backbone interact. energy: 0.617 local terms energy: -292.085707 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -92.105 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -989.199850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.199850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.199850 (E_RNA) where: Base-Base interactions energy: -707.225 where: short stacking energy: -294.553 Base-Backbone interact. energy: -1.668 local terms energy: -280.306528 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -87.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -915.271723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.271723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.271723 (E_RNA) where: Base-Base interactions energy: -624.094 where: short stacking energy: -278.397 Base-Backbone interact. energy: -0.856 local terms energy: -290.321370 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -873.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.267869 (E_RNA) where: Base-Base interactions energy: -621.372 where: short stacking energy: -251.806 Base-Backbone interact. energy: 2.909 local terms energy: -254.804957 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -68.164 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -770.297739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.297739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.297739 (E_RNA) where: Base-Base interactions energy: -518.580 where: short stacking energy: -241.323 Base-Backbone interact. energy: -0.384 local terms energy: -251.333385 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -63.498 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -812.063488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.063488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.063488 (E_RNA) where: Base-Base interactions energy: -573.490 where: short stacking energy: -244.404 Base-Backbone interact. energy: 2.930 local terms energy: -241.503839 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -72.175 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -588.621424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621424 (E_RNA) where: Base-Base interactions energy: -369.510 where: short stacking energy: -185.774 Base-Backbone interact. energy: 0.879 local terms energy: -219.990491 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -525.031776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.031776 (E_RNA) where: Base-Base interactions energy: -341.768 where: short stacking energy: -167.426 Base-Backbone interact. energy: -1.377 local terms energy: -181.887362 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -301.572645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.572645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.572645 (E_RNA) where: Base-Base interactions energy: -148.698 where: short stacking energy: -87.917 Base-Backbone interact. energy: -1.282 local terms energy: -151.592252 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1023.581711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.581711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.581711 (E_RNA) where: Base-Base interactions energy: -727.387 where: short stacking energy: -312.609 Base-Backbone interact. energy: -1.400 local terms energy: -294.794943 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -89.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -986.698411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.698411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.698411 (E_RNA) where: Base-Base interactions energy: -675.148 where: short stacking energy: -306.617 Base-Backbone interact. energy: -2.569 local terms energy: -308.980937 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -90.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -990.133562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.133562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.133562 (E_RNA) where: Base-Base interactions energy: -702.183 where: short stacking energy: -310.841 Base-Backbone interact. energy: -2.103 local terms energy: -285.847643 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -92.062 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: 338 Temperature: 1.050000 Total energy: -914.116715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.116715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.116715 (E_RNA) where: Base-Base interactions energy: -629.119 where: short stacking energy: -275.190 Base-Backbone interact. energy: -1.313 local terms energy: -283.684902 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -887.344112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.344112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.344112 (E_RNA) where: Base-Base interactions energy: -630.638 where: short stacking energy: -261.602 Base-Backbone interact. energy: -0.639 local terms energy: -256.067276 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -782.890888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.890888 (E_RNA) where: Base-Base interactions energy: -535.331 where: short stacking energy: -252.686 Base-Backbone interact. energy: -1.860 local terms energy: -245.699995 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -72.059 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: 338 Temperature: 1.200000 Total energy: -819.463990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.463990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.463990 (E_RNA) where: Base-Base interactions energy: -567.868 where: short stacking energy: -242.911 Base-Backbone interact. energy: -2.980 local terms energy: -248.615690 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -573.637579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637579 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.720 local terms energy: -192.075625 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -41.781 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -543.348295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.348295 (E_RNA) where: Base-Base interactions energy: -354.670 where: short stacking energy: -182.161 Base-Backbone interact. energy: 2.583 local terms energy: -191.261249 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -253.768781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.768781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.768781 (E_RNA) where: Base-Base interactions energy: -103.633 where: short stacking energy: -86.281 Base-Backbone interact. energy: 2.624 local terms energy: -152.759678 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1027.681652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.681652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.681652 (E_RNA) where: Base-Base interactions energy: -710.005 where: short stacking energy: -314.921 Base-Backbone interact. energy: -1.714 local terms energy: -315.961747 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -93.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -990.408413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.408413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.408413 (E_RNA) where: Base-Base interactions energy: -682.828 where: short stacking energy: -297.394 Base-Backbone interact. energy: -2.055 local terms energy: -305.525019 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -90.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -965.639010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.639010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.639010 (E_RNA) where: Base-Base interactions energy: -687.901 where: short stacking energy: -293.589 Base-Backbone interact. energy: 0.777 local terms energy: -278.514535 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -87.649 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -908.050822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.050822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.050822 (E_RNA) where: Base-Base interactions energy: -635.079 where: short stacking energy: -269.468 Base-Backbone interact. energy: -0.054 local terms energy: -272.917803 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -74.829 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -868.217300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.217300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.217300 (E_RNA) where: Base-Base interactions energy: -603.841 where: short stacking energy: -239.971 Base-Backbone interact. energy: -1.813 local terms energy: -262.562752 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -70.177 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -792.326715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.326715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.326715 (E_RNA) where: Base-Base interactions energy: -530.414 where: short stacking energy: -234.674 Base-Backbone interact. energy: -1.827 local terms energy: -260.085914 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -766.996757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.996757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.996757 (E_RNA) where: Base-Base interactions energy: -517.696 where: short stacking energy: -244.154 Base-Backbone interact. energy: -0.251 local terms energy: -249.049519 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -66.325 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -705.250943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.250943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.250943 (E_RNA) where: Base-Base interactions energy: -483.321 where: short stacking energy: -208.373 Base-Backbone interact. energy: 0.388 local terms energy: -222.318801 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -503.609822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.609822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.609822 (E_RNA) where: Base-Base interactions energy: -313.951 where: short stacking energy: -165.790 Base-Backbone interact. energy: 0.351 local terms energy: -190.010343 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -28.066 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -282.223448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.223448 (E_RNA) where: Base-Base interactions energy: -122.130 where: short stacking energy: -104.479 Base-Backbone interact. energy: 1.661 local terms energy: -161.754224 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: 1.437 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1027.512397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.512397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.512397 (E_RNA) where: Base-Base interactions energy: -719.565 where: short stacking energy: -308.692 Base-Backbone interact. energy: -2.329 local terms energy: -305.618281 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -94.868 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -984.758402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.758402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.758402 (E_RNA) where: Base-Base interactions energy: -679.717 where: short stacking energy: -297.489 Base-Backbone interact. energy: -0.498 local terms energy: -304.543339 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -92.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -975.184624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.184624 (E_RNA) where: Base-Base interactions energy: -684.372 where: short stacking energy: -284.191 Base-Backbone interact. energy: -1.088 local terms energy: -289.725194 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -928.635210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.635210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.635210 (E_RNA) where: Base-Base interactions energy: -644.051 where: short stacking energy: -269.555 Base-Backbone interact. energy: -2.128 local terms energy: -282.456901 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -78.860 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -884.942942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.942942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.942942 (E_RNA) where: Base-Base interactions energy: -617.985 where: short stacking energy: -261.784 Base-Backbone interact. energy: -0.128 local terms energy: -266.829657 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -68.692 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -810.888273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.888273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.888273 (E_RNA) where: Base-Base interactions energy: -539.444 where: short stacking energy: -228.643 Base-Backbone interact. energy: -1.834 local terms energy: -269.609822 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -751.091121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.091121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.091121 (E_RNA) where: Base-Base interactions energy: -516.270 where: short stacking energy: -250.377 Base-Backbone interact. energy: 1.064 local terms energy: -235.885600 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -705.792841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.792841 (E_RNA) where: Base-Base interactions energy: -486.244 where: short stacking energy: -215.504 Base-Backbone interact. energy: -1.029 local terms energy: -218.519528 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -493.526163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.526163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526163 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -138.300 Base-Backbone interact. energy: -1.933 local terms energy: -177.358182 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -252.885448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.885448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.885448 (E_RNA) where: Base-Base interactions energy: -108.155 where: short stacking energy: -91.419 Base-Backbone interact. energy: 0.764 local terms energy: -145.494362 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: 14.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1028.419465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.419465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.419465 (E_RNA) where: Base-Base interactions energy: -717.258 where: short stacking energy: -311.332 Base-Backbone interact. energy: -1.286 local terms energy: -309.875134 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -87.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1005.856796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.856796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.856796 (E_RNA) where: Base-Base interactions energy: -711.042 where: short stacking energy: -303.657 Base-Backbone interact. energy: 2.180 local terms energy: -296.995032 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -91.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -976.954545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.954545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.954545 (E_RNA) where: Base-Base interactions energy: -681.343 where: short stacking energy: -284.267 Base-Backbone interact. energy: -0.308 local terms energy: -295.303524 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -93.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -930.704840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.704840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.704840 (E_RNA) where: Base-Base interactions energy: -637.710 where: short stacking energy: -278.880 Base-Backbone interact. energy: -1.178 local terms energy: -291.817700 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -80.523 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: 341 Temperature: 1.100000 Total energy: -857.883627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.883627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.883627 (E_RNA) where: Base-Base interactions energy: -599.247 where: short stacking energy: -253.266 Base-Backbone interact. energy: -1.873 local terms energy: -256.763995 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -66.867 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -774.346223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.346223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.346223 (E_RNA) where: Base-Base interactions energy: -539.834 where: short stacking energy: -241.264 Base-Backbone interact. energy: -2.212 local terms energy: -232.300719 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -59.608 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -799.826268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.826268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.826268 (E_RNA) where: Base-Base interactions energy: -548.508 where: short stacking energy: -227.175 Base-Backbone interact. energy: -3.444 local terms energy: -247.873786 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -61.693 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -681.479899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.479899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.479899 (E_RNA) where: Base-Base interactions energy: -464.025 where: short stacking energy: -202.135 Base-Backbone interact. energy: -0.131 local terms energy: -217.323933 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -483.270484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.270484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270484 (E_RNA) where: Base-Base interactions energy: -304.104 where: short stacking energy: -144.300 Base-Backbone interact. energy: -1.425 local terms energy: -177.741497 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -266.791071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.791071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.791071 (E_RNA) where: Base-Base interactions energy: -102.855 where: short stacking energy: -75.999 Base-Backbone interact. energy: 1.706 local terms energy: -165.642409 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: 0.244 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1015.411069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.411069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.411069 (E_RNA) where: Base-Base interactions energy: -702.124 where: short stacking energy: -310.612 Base-Backbone interact. energy: 0.768 local terms energy: -314.055000 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -91.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1023.769429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.769429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.769429 (E_RNA) where: Base-Base interactions energy: -701.309 where: short stacking energy: -303.464 Base-Backbone interact. energy: -1.300 local terms energy: -321.160428 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -87.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -982.621654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.621654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.621654 (E_RNA) where: Base-Base interactions energy: -686.508 where: short stacking energy: -298.491 Base-Backbone interact. energy: -1.534 local terms energy: -294.579232 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -85.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -921.348953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.348953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.348953 (E_RNA) where: Base-Base interactions energy: -658.438 where: short stacking energy: -281.824 Base-Backbone interact. energy: -1.279 local terms energy: -261.632154 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -65.719 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -854.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.271506 (E_RNA) where: Base-Base interactions energy: -585.826 where: short stacking energy: -260.632 Base-Backbone interact. energy: -2.429 local terms energy: -266.016448 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -65.624 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -749.525417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.525417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.525417 (E_RNA) where: Base-Base interactions energy: -517.075 where: short stacking energy: -224.126 Base-Backbone interact. energy: -0.778 local terms energy: -231.672267 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -796.603085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.603085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.603085 (E_RNA) where: Base-Base interactions energy: -560.328 where: short stacking energy: -236.337 Base-Backbone interact. energy: -1.466 local terms energy: -234.809941 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -63.670 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -652.142842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.142842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.142842 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -197.142 Base-Backbone interact. energy: -1.358 local terms energy: -202.110299 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -446.008888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.008888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.008888 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -120.797 Base-Backbone interact. energy: -1.573 local terms energy: -185.048482 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -257.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.559722 (E_RNA) where: Base-Base interactions energy: -90.093 where: short stacking energy: -84.731 Base-Backbone interact. energy: -0.629 local terms energy: -166.837493 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -34.934 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1005.663225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.663225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.663225 (E_RNA) where: Base-Base interactions energy: -683.374 where: short stacking energy: -292.651 Base-Backbone interact. energy: -1.174 local terms energy: -321.114724 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -94.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1009.537062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.537062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.537062 (E_RNA) where: Base-Base interactions energy: -704.472 where: short stacking energy: -301.010 Base-Backbone interact. energy: 0.062 local terms energy: -305.126645 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -86.800 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -980.702758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.702758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.702758 (E_RNA) where: Base-Base interactions energy: -685.624 where: short stacking energy: -289.984 Base-Backbone interact. energy: -0.070 local terms energy: -295.008510 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -91.935 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -857.176255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.176255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.176255 (E_RNA) where: Base-Base interactions energy: -576.481 where: short stacking energy: -246.853 Base-Backbone interact. energy: -2.411 local terms energy: -278.284525 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -891.858781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.858781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.858781 (E_RNA) where: Base-Base interactions energy: -625.701 where: short stacking energy: -279.877 Base-Backbone interact. energy: 0.220 local terms energy: -266.377885 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -79.265 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -819.527133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.527133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.527133 (E_RNA) where: Base-Base interactions energy: -566.839 where: short stacking energy: -251.405 Base-Backbone interact. energy: -1.044 local terms energy: -251.643728 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -77.422 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -753.291771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.291771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.291771 (E_RNA) where: Base-Base interactions energy: -504.008 where: short stacking energy: -235.419 Base-Backbone interact. energy: -0.765 local terms energy: -248.518448 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -521.514941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.514941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514941 (E_RNA) where: Base-Base interactions energy: -327.633 where: short stacking energy: -172.760 Base-Backbone interact. energy: -0.886 local terms energy: -192.995030 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -29.079 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -617.133646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.133646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.133646 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -191.210 Base-Backbone interact. energy: 0.918 local terms energy: -212.740925 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -39.069 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -259.038583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.038583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.038583 (E_RNA) where: Base-Base interactions energy: -90.894 where: short stacking energy: -86.364 Base-Backbone interact. energy: -1.681 local terms energy: -166.463582 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -2.288 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1030.383048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.383048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.383048 (E_RNA) where: Base-Base interactions energy: -719.170 where: short stacking energy: -309.125 Base-Backbone interact. energy: -1.983 local terms energy: -309.229850 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -67.100 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -97.406 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1040.620156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.620156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.620156 (E_RNA) where: Base-Base interactions energy: -717.252 where: short stacking energy: -321.462 Base-Backbone interact. energy: -1.105 local terms energy: -322.263694 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -90.792 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -961.272259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.272259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.272259 (E_RNA) where: Base-Base interactions energy: -673.832 where: short stacking energy: -299.821 Base-Backbone interact. energy: 1.503 local terms energy: -288.943071 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -79.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -891.900744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.900744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.900744 (E_RNA) where: Base-Base interactions energy: -636.805 where: short stacking energy: -263.866 Base-Backbone interact. energy: 2.109 local terms energy: -257.204207 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -66.398 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -868.489122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.489122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.489122 (E_RNA) where: Base-Base interactions energy: -603.547 where: short stacking energy: -265.322 Base-Backbone interact. energy: -0.540 local terms energy: -264.402229 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -74.990 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -811.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.971515 (E_RNA) where: Base-Base interactions energy: -552.686 where: short stacking energy: -250.847 Base-Backbone interact. energy: -0.572 local terms energy: -258.712988 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -765.989135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.989135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.989135 (E_RNA) where: Base-Base interactions energy: -533.555 where: short stacking energy: -234.168 Base-Backbone interact. energy: -3.228 local terms energy: -229.206010 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -61.121 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -524.279899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279899 (E_RNA) where: Base-Base interactions energy: -326.339 where: short stacking energy: -161.786 Base-Backbone interact. energy: -1.069 local terms energy: -196.871866 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -629.929082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.929082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.929082 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -198.112 Base-Backbone interact. energy: -1.096 local terms energy: -203.546642 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -267.957197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.957197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.957197 (E_RNA) where: Base-Base interactions energy: -99.573 where: short stacking energy: -94.271 Base-Backbone interact. energy: -1.124 local terms energy: -167.260683 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -0.580 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1011.088411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.088411 (E_RNA) where: Base-Base interactions energy: -700.251 where: short stacking energy: -294.858 Base-Backbone interact. energy: 0.015 local terms energy: -310.852683 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -89.732 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1020.465965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.465965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.465965 (E_RNA) where: Base-Base interactions energy: -717.328 where: short stacking energy: -325.867 Base-Backbone interact. energy: -0.368 local terms energy: -302.770004 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -975.326608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.326608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.326608 (E_RNA) where: Base-Base interactions energy: -694.230 where: short stacking energy: -274.059 Base-Backbone interact. energy: -0.504 local terms energy: -280.592534 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -83.941 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -907.057639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.057639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.057639 (E_RNA) where: Base-Base interactions energy: -621.755 where: short stacking energy: -280.033 Base-Backbone interact. energy: -0.956 local terms energy: -284.346014 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -85.226 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -872.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.488045 (E_RNA) where: Base-Base interactions energy: -614.631 where: short stacking energy: -254.756 Base-Backbone interact. energy: 0.405 local terms energy: -258.262820 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -783.566119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.566119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.566119 (E_RNA) where: Base-Base interactions energy: -531.140 where: short stacking energy: -234.541 Base-Backbone interact. energy: -0.426 local terms energy: -252.000321 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -63.955 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -776.277670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.277670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.277670 (E_RNA) where: Base-Base interactions energy: -547.378 where: short stacking energy: -234.392 Base-Backbone interact. energy: -1.931 local terms energy: -226.969081 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -58.128 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -620.602047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.602047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.602047 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -179.303 Base-Backbone interact. energy: 1.284 local terms energy: -205.053148 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -526.607085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607085 (E_RNA) where: Base-Base interactions energy: -332.691 where: short stacking energy: -141.184 Base-Backbone interact. energy: -1.829 local terms energy: -192.087800 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -276.026776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.026776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.026776 (E_RNA) where: Base-Base interactions energy: -125.266 where: short stacking energy: -93.982 Base-Backbone interact. energy: 0.428 local terms energy: -151.188958 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1019.499350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.499350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.499350 (E_RNA) where: Base-Base interactions energy: -696.800 where: short stacking energy: -301.979 Base-Backbone interact. energy: -1.506 local terms energy: -321.193403 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -92.868 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1011.903521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.903521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.903521 (E_RNA) where: Base-Base interactions energy: -695.486 where: short stacking energy: -312.849 Base-Backbone interact. energy: 0.699 local terms energy: -317.116585 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -93.171 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1000.888138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.888138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.888138 (E_RNA) where: Base-Base interactions energy: -708.023 where: short stacking energy: -301.506 Base-Backbone interact. energy: -0.598 local terms energy: -292.267315 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -88.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -905.373399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.373399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.373399 (E_RNA) where: Base-Base interactions energy: -635.236 where: short stacking energy: -269.523 Base-Backbone interact. energy: -2.145 local terms energy: -267.992933 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -856.818353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.818353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.818353 (E_RNA) where: Base-Base interactions energy: -590.913 where: short stacking energy: -260.994 Base-Backbone interact. energy: -0.717 local terms energy: -265.189001 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -787.247595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.247595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.247595 (E_RNA) where: Base-Base interactions energy: -523.206 where: short stacking energy: -238.776 Base-Backbone interact. energy: -0.823 local terms energy: -263.218159 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -69.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -741.289959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.289959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.289959 (E_RNA) where: Base-Base interactions energy: -515.560 where: short stacking energy: -232.347 Base-Backbone interact. energy: -1.140 local terms energy: -224.590095 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -57.535 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -645.574619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.574619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.574619 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -186.327 Base-Backbone interact. energy: 0.299 local terms energy: -212.653385 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -35.122 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -535.480559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.480559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.480559 (E_RNA) where: Base-Base interactions energy: -352.084 where: short stacking energy: -155.045 Base-Backbone interact. energy: 1.594 local terms energy: -184.990818 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -306.757450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.757450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757450 (E_RNA) where: Base-Base interactions energy: -135.562 where: short stacking energy: -95.014 Base-Backbone interact. energy: -1.161 local terms energy: -170.034238 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -10.593 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1002.130724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.130724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.130724 (E_RNA) where: Base-Base interactions energy: -707.884 where: short stacking energy: -313.370 Base-Backbone interact. energy: -0.081 local terms energy: -294.165559 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -86.210 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1014.772281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.772281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.772281 (E_RNA) where: Base-Base interactions energy: -709.243 where: short stacking energy: -304.070 Base-Backbone interact. energy: -0.929 local terms energy: -304.600038 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -96.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -998.031507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.031507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.031507 (E_RNA) where: Base-Base interactions energy: -702.702 where: short stacking energy: -274.776 Base-Backbone interact. energy: -2.866 local terms energy: -292.463706 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -884.570417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.570417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.570417 (E_RNA) where: Base-Base interactions energy: -623.197 where: short stacking energy: -261.907 Base-Backbone interact. energy: -2.800 local terms energy: -258.573959 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -65.462 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -864.387669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.387669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.387669 (E_RNA) where: Base-Base interactions energy: -619.990 where: short stacking energy: -251.674 Base-Backbone interact. energy: -0.292 local terms energy: -244.105765 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -782.394567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.394567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.394567 (E_RNA) where: Base-Base interactions energy: -527.786 where: short stacking energy: -235.116 Base-Backbone interact. energy: 0.043 local terms energy: -254.651565 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -63.705 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -741.149985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.149985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.149985 (E_RNA) where: Base-Base interactions energy: -503.364 where: short stacking energy: -218.124 Base-Backbone interact. energy: -1.049 local terms energy: -236.737090 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -641.473703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.473703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.473703 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -196.625 Base-Backbone interact. energy: 0.882 local terms energy: -206.412759 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -537.427411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.427411 (E_RNA) where: Base-Base interactions energy: -365.031 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.887 local terms energy: -171.509572 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -304.822732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.822732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.822732 (E_RNA) where: Base-Base interactions energy: -141.801 where: short stacking energy: -93.385 Base-Backbone interact. energy: -0.475 local terms energy: -162.546824 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1032.524883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.524883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.524883 (E_RNA) where: Base-Base interactions energy: -718.019 where: short stacking energy: -301.476 Base-Backbone interact. energy: -0.378 local terms energy: -314.128362 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -93.866 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -993.383540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.383540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.383540 (E_RNA) where: Base-Base interactions energy: -685.285 where: short stacking energy: -297.337 Base-Backbone interact. energy: -2.450 local terms energy: -305.647891 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -968.292829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.292829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.292829 (E_RNA) where: Base-Base interactions energy: -682.161 where: short stacking energy: -284.921 Base-Backbone interact. energy: -0.200 local terms energy: -285.931400 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -85.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -867.543842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.543842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.543842 (E_RNA) where: Base-Base interactions energy: -599.979 where: short stacking energy: -238.357 Base-Backbone interact. energy: -1.568 local terms energy: -265.997188 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -70.081 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -854.588871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.588871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.588871 (E_RNA) where: Base-Base interactions energy: -587.033 where: short stacking energy: -264.151 Base-Backbone interact. energy: 0.010 local terms energy: -267.565145 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -71.827 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -764.872924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.872924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.872924 (E_RNA) where: Base-Base interactions energy: -502.523 where: short stacking energy: -235.827 Base-Backbone interact. energy: -0.524 local terms energy: -261.825946 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -790.476860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.476860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.476860 (E_RNA) where: Base-Base interactions energy: -546.273 where: short stacking energy: -220.509 Base-Backbone interact. energy: 1.766 local terms energy: -245.969643 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -648.138803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.138803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.138803 (E_RNA) where: Base-Base interactions energy: -445.437 where: short stacking energy: -186.170 Base-Backbone interact. energy: -2.162 local terms energy: -200.539213 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -480.077706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.077706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.077706 (E_RNA) where: Base-Base interactions energy: -293.355 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.219 local terms energy: -186.503704 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -261.058512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.058512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.058512 (E_RNA) where: Base-Base interactions energy: -122.135 where: short stacking energy: -93.246 Base-Backbone interact. energy: 0.483 local terms energy: -139.407041 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.916 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1015.122396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.122396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.122396 (E_RNA) where: Base-Base interactions energy: -705.162 where: short stacking energy: -297.979 Base-Backbone interact. energy: 0.925 local terms energy: -310.885440 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -998.373291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.373291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.373291 (E_RNA) where: Base-Base interactions energy: -698.106 where: short stacking energy: -296.408 Base-Backbone interact. energy: -2.188 local terms energy: -298.079092 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -87.463 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -973.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.047660 (E_RNA) where: Base-Base interactions energy: -683.325 where: short stacking energy: -294.042 Base-Backbone interact. energy: -0.989 local terms energy: -288.733845 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -88.442 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: 349 Temperature: 1.050000 Total energy: -860.180911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.180911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.180911 (E_RNA) where: Base-Base interactions energy: -606.747 where: short stacking energy: -253.622 Base-Backbone interact. energy: 1.028 local terms energy: -254.462382 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -861.281337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.281337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.281337 (E_RNA) where: Base-Base interactions energy: -603.966 where: short stacking energy: -246.150 Base-Backbone interact. energy: -1.457 local terms energy: -255.857968 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -790.856991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.856991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.856991 (E_RNA) where: Base-Base interactions energy: -524.322 where: short stacking energy: -246.654 Base-Backbone interact. energy: -1.003 local terms energy: -265.532331 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -778.657825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.657825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.657825 (E_RNA) where: Base-Base interactions energy: -522.870 where: short stacking energy: -245.574 Base-Backbone interact. energy: -0.989 local terms energy: -254.798793 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -688.513368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.513368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.513368 (E_RNA) where: Base-Base interactions energy: -474.438 where: short stacking energy: -201.199 Base-Backbone interact. energy: 2.781 local terms energy: -216.856351 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -456.076964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.076964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.076964 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -130.270 Base-Backbone interact. energy: -2.292 local terms energy: -196.098036 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -281.930687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.930687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930687 (E_RNA) where: Base-Base interactions energy: -122.740 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.046 local terms energy: -159.144690 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: 9.789 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1018.454983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.454983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.454983 (E_RNA) where: Base-Base interactions energy: -720.816 where: short stacking energy: -306.319 Base-Backbone interact. energy: -0.098 local terms energy: -297.541354 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -91.771 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1003.208219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.208219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.208219 (E_RNA) where: Base-Base interactions energy: -701.334 where: short stacking energy: -302.906 Base-Backbone interact. energy: -0.694 local terms energy: -301.179850 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -91.414 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -997.644743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.644743 (E_RNA) where: Base-Base interactions energy: -705.523 where: short stacking energy: -291.548 Base-Backbone interact. energy: -1.754 local terms energy: -290.368131 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -86.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -866.527382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.527382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.527382 (E_RNA) where: Base-Base interactions energy: -609.032 where: short stacking energy: -242.334 Base-Backbone interact. energy: -2.085 local terms energy: -255.411155 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -899.099147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.099147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.099147 (E_RNA) where: Base-Base interactions energy: -623.911 where: short stacking energy: -246.701 Base-Backbone interact. energy: -2.009 local terms energy: -273.179155 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -806.754370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.754370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.754370 (E_RNA) where: Base-Base interactions energy: -561.197 where: short stacking energy: -241.798 Base-Backbone interact. energy: -0.979 local terms energy: -244.579061 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -768.526172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.526172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.526172 (E_RNA) where: Base-Base interactions energy: -517.601 where: short stacking energy: -243.441 Base-Backbone interact. energy: 1.718 local terms energy: -252.643411 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -66.199 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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -650.105769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.105769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.105769 (E_RNA) where: Base-Base interactions energy: -466.380 where: short stacking energy: -183.489 Base-Backbone interact. energy: -2.020 local terms energy: -181.705987 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -429.328346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.328346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.328346 (E_RNA) where: Base-Base interactions energy: -250.880 where: short stacking energy: -140.670 Base-Backbone interact. energy: 0.503 local terms energy: -178.950915 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -253.400360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.400360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.400360 (E_RNA) where: Base-Base interactions energy: -96.176 where: short stacking energy: -95.431 Base-Backbone interact. energy: -1.035 local terms energy: -156.189358 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1021.270433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.270433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.270433 (E_RNA) where: Base-Base interactions energy: -708.239 where: short stacking energy: -299.002 Base-Backbone interact. energy: -1.827 local terms energy: -311.204375 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -989.812029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.812029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.812029 (E_RNA) where: Base-Base interactions energy: -698.136 where: short stacking energy: -304.470 Base-Backbone interact. energy: -0.145 local terms energy: -291.531705 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -89.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -988.283367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.283367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.283367 (E_RNA) where: Base-Base interactions energy: -695.018 where: short stacking energy: -287.234 Base-Backbone interact. energy: -0.872 local terms energy: -292.393876 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -85.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -914.386412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.386412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.386412 (E_RNA) where: Base-Base interactions energy: -643.282 where: short stacking energy: -264.047 Base-Backbone interact. energy: 1.485 local terms energy: -272.589615 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -856.335539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.335539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.335539 (E_RNA) where: Base-Base interactions energy: -583.475 where: short stacking energy: -242.715 Base-Backbone interact. energy: 0.646 local terms energy: -273.506348 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -813.294166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.294166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.294166 (E_RNA) where: Base-Base interactions energy: -547.041 where: short stacking energy: -228.322 Base-Backbone interact. energy: -0.362 local terms energy: -265.891614 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -775.946316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.946316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.946316 (E_RNA) where: Base-Base interactions energy: -509.548 where: short stacking energy: -236.790 Base-Backbone interact. energy: -0.590 local terms energy: -265.808512 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -669.925204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.925204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.925204 (E_RNA) where: Base-Base interactions energy: -460.611 where: short stacking energy: -198.225 Base-Backbone interact. energy: -0.490 local terms energy: -208.824304 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -396.319022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.319022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.319022 (E_RNA) where: Base-Base interactions energy: -224.490 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.491 local terms energy: -171.337382 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -256.915903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.915903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.915903 (E_RNA) where: Base-Base interactions energy: -96.426 where: short stacking energy: -70.857 Base-Backbone interact. energy: -1.176 local terms energy: -159.314217 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: 6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1002.387463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.387463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.387463 (E_RNA) where: Base-Base interactions energy: -700.822 where: short stacking energy: -301.019 Base-Backbone interact. energy: -1.629 local terms energy: -299.936810 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -88.967 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1001.809139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.809139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.809139 (E_RNA) where: Base-Base interactions energy: -684.287 where: short stacking energy: -291.611 Base-Backbone interact. energy: -1.244 local terms energy: -316.278043 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -51.656 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -951.227600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.227600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.227600 (E_RNA) where: Base-Base interactions energy: -666.014 where: short stacking energy: -291.452 Base-Backbone interact. energy: -0.027 local terms energy: -285.186576 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -82.831 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -917.348653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.348653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.348653 (E_RNA) where: Base-Base interactions energy: -640.492 where: short stacking energy: -261.557 Base-Backbone interact. energy: -0.552 local terms energy: -276.305424 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -75.699 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -847.535397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.535397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.535397 (E_RNA) where: Base-Base interactions energy: -596.979 where: short stacking energy: -268.878 Base-Backbone interact. energy: -0.762 local terms energy: -249.793452 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -66.734 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -807.926829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.926829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.926829 (E_RNA) where: Base-Base interactions energy: -548.647 where: short stacking energy: -240.364 Base-Backbone interact. energy: -1.952 local terms energy: -257.327728 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -756.249828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.249828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.249828 (E_RNA) where: Base-Base interactions energy: -532.600 where: short stacking energy: -209.393 Base-Backbone interact. energy: -1.214 local terms energy: -222.435357 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -692.138695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.138695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.138695 (E_RNA) where: Base-Base interactions energy: -473.971 where: short stacking energy: -203.658 Base-Backbone interact. energy: -0.342 local terms energy: -217.825726 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -385.735016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.735016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.735016 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -145.068 Base-Backbone interact. energy: -1.736 local terms energy: -163.990373 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -245.156478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.156478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.156478 (E_RNA) where: Base-Base interactions energy: -107.931 where: short stacking energy: -67.458 Base-Backbone interact. energy: 3.170 local terms energy: -140.395297 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: 15.768 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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1013.995750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.995750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.995750 (E_RNA) where: Base-Base interactions energy: -699.419 where: short stacking energy: -301.472 Base-Backbone interact. energy: -0.649 local terms energy: -313.928147 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -91.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -976.073472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.073472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.073472 (E_RNA) where: Base-Base interactions energy: -688.359 where: short stacking energy: -290.187 Base-Backbone interact. energy: -1.429 local terms energy: -286.285500 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1000.748831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.748831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.748831 (E_RNA) where: Base-Base interactions energy: -694.072 where: short stacking energy: -305.678 Base-Backbone interact. energy: -0.726 local terms energy: -305.950982 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -92.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -937.644648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.644648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.644648 (E_RNA) where: Base-Base interactions energy: -658.424 where: short stacking energy: -276.579 Base-Backbone interact. energy: -0.985 local terms energy: -278.236258 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -848.194110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.194110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.194110 (E_RNA) where: Base-Base interactions energy: -590.834 where: short stacking energy: -242.163 Base-Backbone interact. energy: -1.815 local terms energy: -255.545108 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -799.900406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.900406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.900406 (E_RNA) where: Base-Base interactions energy: -530.755 where: short stacking energy: -231.513 Base-Backbone interact. energy: -0.943 local terms energy: -268.202724 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -700.531620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.531620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.531620 (E_RNA) where: Base-Base interactions energy: -470.625 where: short stacking energy: -197.733 Base-Backbone interact. energy: -1.319 local terms energy: -228.588182 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -699.661085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.661085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.661085 (E_RNA) where: Base-Base interactions energy: -484.313 where: short stacking energy: -210.741 Base-Backbone interact. energy: -0.323 local terms energy: -215.025413 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -416.101377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.101377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.101377 (E_RNA) where: Base-Base interactions energy: -209.435 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.423 local terms energy: -206.243960 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -291.288076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.288076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.288076 (E_RNA) where: Base-Base interactions energy: -132.313 where: short stacking energy: -97.973 Base-Backbone interact. energy: 1.162 local terms energy: -160.137964 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1006.645604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.645604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.645604 (E_RNA) where: Base-Base interactions energy: -707.457 where: short stacking energy: -309.609 Base-Backbone interact. energy: -1.104 local terms energy: -298.084373 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -87.094 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: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -991.765913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.765913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.765913 (E_RNA) where: Base-Base interactions energy: -695.214 where: short stacking energy: -296.764 Base-Backbone interact. energy: -0.923 local terms energy: -295.628612 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -978.887637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.887637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.887637 (E_RNA) where: Base-Base interactions energy: -692.449 where: short stacking energy: -283.137 Base-Backbone interact. energy: -0.880 local terms energy: -285.557897 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -925.922038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.922038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.922038 (E_RNA) where: Base-Base interactions energy: -636.373 where: short stacking energy: -274.273 Base-Backbone interact. energy: -0.748 local terms energy: -288.801499 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -76.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -856.618662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.618662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.618662 (E_RNA) where: Base-Base interactions energy: -603.556 where: short stacking energy: -254.026 Base-Backbone interact. energy: 0.429 local terms energy: -253.492218 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -73.290 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -823.499267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.499267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.499267 (E_RNA) where: Base-Base interactions energy: -557.503 where: short stacking energy: -241.661 Base-Backbone interact. energy: 0.765 local terms energy: -266.761207 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -744.541882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.541882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.541882 (E_RNA) where: Base-Base interactions energy: -498.578 where: short stacking energy: -235.065 Base-Backbone interact. energy: -1.184 local terms energy: -244.780616 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -60.325 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -677.909131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.909131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.909131 (E_RNA) where: Base-Base interactions energy: -459.966 where: short stacking energy: -204.241 Base-Backbone interact. energy: 0.543 local terms energy: -218.486234 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -27.223 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -348.969259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.969259 (E_RNA) where: Base-Base interactions energy: -165.319 where: short stacking energy: -113.120 Base-Backbone interact. energy: 0.321 local terms energy: -183.972085 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -36.855 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -274.080858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.080858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.080858 (E_RNA) where: Base-Base interactions energy: -109.938 where: short stacking energy: -100.605 Base-Backbone interact. energy: 3.808 local terms energy: -167.950236 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -15.362 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1012.591383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.591383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.591383 (E_RNA) where: Base-Base interactions energy: -707.437 where: short stacking energy: -306.095 Base-Backbone interact. energy: -1.176 local terms energy: -303.978195 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -90.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -986.122632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.122632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.122632 (E_RNA) where: Base-Base interactions energy: -690.378 where: short stacking energy: -303.366 Base-Backbone interact. energy: -1.173 local terms energy: -294.571153 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -89.324 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -976.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.639119 (E_RNA) where: Base-Base interactions energy: -676.348 where: short stacking energy: -286.176 Base-Backbone interact. energy: -0.613 local terms energy: -299.677890 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -84.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -926.650943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.650943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.650943 (E_RNA) where: Base-Base interactions energy: -651.127 where: short stacking energy: -284.768 Base-Backbone interact. energy: -1.108 local terms energy: -274.415549 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -78.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -854.251364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.251364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.251364 (E_RNA) where: Base-Base interactions energy: -600.562 where: short stacking energy: -251.401 Base-Backbone interact. energy: -1.566 local terms energy: -252.123294 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -819.765027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.765027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.765027 (E_RNA) where: Base-Base interactions energy: -555.194 where: short stacking energy: -250.958 Base-Backbone interact. energy: -0.901 local terms energy: -263.670556 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -79.572 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -725.713615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.713615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.713615 (E_RNA) where: Base-Base interactions energy: -504.015 where: short stacking energy: -217.380 Base-Backbone interact. energy: -0.240 local terms energy: -221.458520 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -58.817 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -695.031228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.031228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.031228 (E_RNA) where: Base-Base interactions energy: -471.163 where: short stacking energy: -201.336 Base-Backbone interact. energy: -1.636 local terms energy: -222.231896 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -339.781494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.781494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.781494 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -107.393 Base-Backbone interact. energy: 0.673 local terms energy: -176.257852 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -15.808 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -247.538534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.538534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.538534 (E_RNA) where: Base-Base interactions energy: -84.716 where: short stacking energy: -68.999 Base-Backbone interact. energy: 2.834 local terms energy: -165.656184 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1004.057862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.057862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.057862 (E_RNA) where: Base-Base interactions energy: -714.139 where: short stacking energy: -293.630 Base-Backbone interact. energy: -0.910 local terms energy: -289.009494 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -85.216 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1011.801406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.801406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.801406 (E_RNA) where: Base-Base interactions energy: -710.828 where: short stacking energy: -314.472 Base-Backbone interact. energy: -0.280 local terms energy: -300.693382 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -95.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -965.057830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.057830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.057830 (E_RNA) where: Base-Base interactions energy: -671.070 where: short stacking energy: -300.116 Base-Backbone interact. energy: 0.115 local terms energy: -294.102465 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -87.049 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -904.216249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.216249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.216249 (E_RNA) where: Base-Base interactions energy: -622.227 where: short stacking energy: -271.887 Base-Backbone interact. energy: -1.259 local terms energy: -280.730117 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -77.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -867.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.408700 (E_RNA) where: Base-Base interactions energy: -606.455 where: short stacking energy: -242.432 Base-Backbone interact. energy: -1.096 local terms energy: -259.857143 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -63.811 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -846.277066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.277066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.277066 (E_RNA) where: Base-Base interactions energy: -591.923 where: short stacking energy: -261.334 Base-Backbone interact. energy: -0.023 local terms energy: -254.331694 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -717.542790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.542790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.542790 (E_RNA) where: Base-Base interactions energy: -481.724 where: short stacking energy: -234.284 Base-Backbone interact. energy: -1.427 local terms energy: -234.392087 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -63.468 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -705.806477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.806477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.806477 (E_RNA) where: Base-Base interactions energy: -490.106 where: short stacking energy: -211.292 Base-Backbone interact. energy: -0.001 local terms energy: -215.699920 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -323.341211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.341211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.341211 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -107.203 Base-Backbone interact. energy: 0.911 local terms energy: -168.515748 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -259.019007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.019007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.019007 (E_RNA) where: Base-Base interactions energy: -111.570 where: short stacking energy: -89.895 Base-Backbone interact. energy: 0.027 local terms energy: -147.476201 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1009.611527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.611527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.611527 (E_RNA) where: Base-Base interactions energy: -711.547 where: short stacking energy: -303.765 Base-Backbone interact. energy: -1.786 local terms energy: -296.279265 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -87.638 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: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1028.097951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.097951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.097951 (E_RNA) where: Base-Base interactions energy: -727.972 where: short stacking energy: -312.966 Base-Backbone interact. energy: -0.809 local terms energy: -299.316721 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -88.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -974.318691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.318691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.318691 (E_RNA) where: Base-Base interactions energy: -672.442 where: short stacking energy: -281.663 Base-Backbone interact. energy: -0.825 local terms energy: -301.051399 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -912.211661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.211661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.211661 (E_RNA) where: Base-Base interactions energy: -632.364 where: short stacking energy: -274.312 Base-Backbone interact. energy: -2.590 local terms energy: -277.257574 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -75.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -865.920430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.920430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.920430 (E_RNA) where: Base-Base interactions energy: -596.133 where: short stacking energy: -258.116 Base-Backbone interact. energy: 1.844 local terms energy: -271.631570 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -808.380079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.380079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.380079 (E_RNA) where: Base-Base interactions energy: -536.886 where: short stacking energy: -232.256 Base-Backbone interact. energy: -0.030 local terms energy: -271.464710 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -719.286895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.286895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.286895 (E_RNA) where: Base-Base interactions energy: -497.712 where: short stacking energy: -221.656 Base-Backbone interact. energy: -2.458 local terms energy: -219.116287 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -52.874 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: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -700.553847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.553847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.553847 (E_RNA) where: Base-Base interactions energy: -487.780 where: short stacking energy: -208.515 Base-Backbone interact. energy: 4.556 local terms energy: -217.329509 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -54.230 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -350.885165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.885165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.885165 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.911 local terms energy: -186.419106 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -15.704 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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -271.078001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078001 (E_RNA) where: Base-Base interactions energy: -124.604 where: short stacking energy: -90.597 Base-Backbone interact. energy: -1.170 local terms energy: -145.304374 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1022.569551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.569551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.569551 (E_RNA) where: Base-Base interactions energy: -723.062 where: short stacking energy: -316.363 Base-Backbone interact. energy: -1.244 local terms energy: -298.263088 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -92.001 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -988.520787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.520787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.520787 (E_RNA) where: Base-Base interactions energy: -696.301 where: short stacking energy: -302.268 Base-Backbone interact. energy: -1.059 local terms energy: -291.161180 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -83.777 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -984.923003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.923003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.923003 (E_RNA) where: Base-Base interactions energy: -687.290 where: short stacking energy: -281.515 Base-Backbone interact. energy: -0.936 local terms energy: -296.696928 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -89.531 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -913.421714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.421714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.421714 (E_RNA) where: Base-Base interactions energy: -638.502 where: short stacking energy: -262.016 Base-Backbone interact. energy: -1.895 local terms energy: -273.024449 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -70.130 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -874.717108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.717108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.717108 (E_RNA) where: Base-Base interactions energy: -620.892 where: short stacking energy: -279.174 Base-Backbone interact. energy: 1.639 local terms energy: -255.464234 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -79.181 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: 358 Temperature: 1.150000 Total energy: -812.252156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.252156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.252156 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -245.503 Base-Backbone interact. energy: -0.241 local terms energy: -256.008102 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -72.504 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -750.220567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.220567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.220567 (E_RNA) where: Base-Base interactions energy: -514.600 where: short stacking energy: -222.344 Base-Backbone interact. energy: -1.284 local terms energy: -234.336770 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -55.507 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -687.533743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.533743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.533743 (E_RNA) where: Base-Base interactions energy: -484.185 where: short stacking energy: -204.923 Base-Backbone interact. energy: -0.796 local terms energy: -202.552946 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -373.063809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.063809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063809 (E_RNA) where: Base-Base interactions energy: -207.799 where: short stacking energy: -112.707 Base-Backbone interact. energy: -0.988 local terms energy: -164.276976 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -298.298130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.298130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.298130 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -90.491 Base-Backbone interact. energy: -0.831 local terms energy: -160.759498 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1024.793313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.793313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.793313 (E_RNA) where: Base-Base interactions energy: -711.454 where: short stacking energy: -302.408 Base-Backbone interact. energy: -0.633 local terms energy: -312.705937 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -88.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1004.013902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.013902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.013902 (E_RNA) where: Base-Base interactions energy: -712.964 where: short stacking energy: -299.463 Base-Backbone interact. energy: -1.586 local terms energy: -289.464563 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -89.029 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -972.194055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.194055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.194055 (E_RNA) where: Base-Base interactions energy: -692.723 where: short stacking energy: -290.908 Base-Backbone interact. energy: -2.274 local terms energy: -277.197244 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -89.485 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -870.373134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.373134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.373134 (E_RNA) where: Base-Base interactions energy: -600.399 where: short stacking energy: -244.846 Base-Backbone interact. energy: -0.116 local terms energy: -269.858189 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -76.601 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -881.028571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.028571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.028571 (E_RNA) where: Base-Base interactions energy: -610.688 where: short stacking energy: -253.775 Base-Backbone interact. energy: 0.917 local terms energy: -271.257166 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -72.142 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -758.236826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.236826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.236826 (E_RNA) where: Base-Base interactions energy: -507.041 where: short stacking energy: -228.174 Base-Backbone interact. energy: 5.111 local terms energy: -256.307057 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -57.686 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: 359 Temperature: 1.200000 Total energy: -780.666920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.666920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.666920 (E_RNA) where: Base-Base interactions energy: -528.248 where: short stacking energy: -237.394 Base-Backbone interact. energy: -1.452 local terms energy: -250.966730 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -61.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -671.580791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.580791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.580791 (E_RNA) where: Base-Base interactions energy: -451.797 where: short stacking energy: -189.093 Base-Backbone interact. energy: 0.634 local terms energy: -220.418411 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -32.748 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -387.959846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.959846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.959846 (E_RNA) where: Base-Base interactions energy: -203.100 where: short stacking energy: -109.528 Base-Backbone interact. energy: 0.186 local terms energy: -185.046094 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -326.073161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073161 (E_RNA) where: Base-Base interactions energy: -166.474 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.150 local terms energy: -159.448630 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -7.616 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1023.995118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.995118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.995118 (E_RNA) where: Base-Base interactions energy: -716.853 where: short stacking energy: -307.099 Base-Backbone interact. energy: -1.228 local terms energy: -305.914590 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -91.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -999.759654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.759654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.759654 (E_RNA) where: Base-Base interactions energy: -692.216 where: short stacking energy: -295.895 Base-Backbone interact. energy: -1.108 local terms energy: -306.435785 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -970.586912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.586912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.586912 (E_RNA) where: Base-Base interactions energy: -659.068 where: short stacking energy: -289.613 Base-Backbone interact. energy: -0.469 local terms energy: -311.050208 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -94.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -877.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.219426 (E_RNA) where: Base-Base interactions energy: -612.714 where: short stacking energy: -275.012 Base-Backbone interact. energy: -2.614 local terms energy: -261.891716 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -73.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -865.906814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.906814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.906814 (E_RNA) where: Base-Base interactions energy: -593.956 where: short stacking energy: -259.003 Base-Backbone interact. energy: -2.100 local terms energy: -269.851027 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -73.504 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -762.362888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.362888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.362888 (E_RNA) where: Base-Base interactions energy: -506.638 where: short stacking energy: -236.224 Base-Backbone interact. energy: -0.694 local terms energy: -255.031127 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -764.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.168269 (E_RNA) where: Base-Base interactions energy: -508.662 where: short stacking energy: -224.510 Base-Backbone interact. energy: -1.415 local terms energy: -254.090530 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -58.483 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -664.841575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.841575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.841575 (E_RNA) where: Base-Base interactions energy: -452.744 where: short stacking energy: -208.053 Base-Backbone interact. energy: -0.290 local terms energy: -211.807385 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -388.796960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.796960 (E_RNA) where: Base-Base interactions energy: -223.253 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.754 local terms energy: -164.790488 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -337.983006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.983006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.983006 (E_RNA) where: Base-Base interactions energy: -162.937 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.853 local terms energy: -174.193753 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1005.784534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.784534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.784534 (E_RNA) where: Base-Base interactions energy: -695.277 where: short stacking energy: -303.498 Base-Backbone interact. energy: -0.495 local terms energy: -310.012693 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -89.290 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1010.474407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.474407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.474407 (E_RNA) where: Base-Base interactions energy: -694.863 where: short stacking energy: -288.407 Base-Backbone interact. energy: -0.683 local terms energy: -314.928541 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -88.725 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: 361 Temperature: 1.000000 Total energy: -964.578643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.578643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.578643 (E_RNA) where: Base-Base interactions energy: -661.453 where: short stacking energy: -279.065 Base-Backbone interact. energy: -2.832 local terms energy: -300.294594 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -88.294 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: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -878.738923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.738923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.738923 (E_RNA) where: Base-Base interactions energy: -597.884 where: short stacking energy: -265.695 Base-Backbone interact. energy: -0.002 local terms energy: -280.852343 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -74.471 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: 361 Temperature: 1.100000 Total energy: -858.048423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.048423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.048423 (E_RNA) where: Base-Base interactions energy: -601.324 where: short stacking energy: -251.852 Base-Backbone interact. energy: -0.759 local terms energy: -255.965285 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -66.177 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -746.917489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.917489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.917489 (E_RNA) where: Base-Base interactions energy: -494.944 where: short stacking energy: -224.361 Base-Backbone interact. energy: -1.283 local terms energy: -250.690433 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -64.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -712.367837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.367837 (E_RNA) where: Base-Base interactions energy: -491.332 where: short stacking energy: -219.021 Base-Backbone interact. energy: -0.488 local terms energy: -220.547728 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -690.637224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.637224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.637224 (E_RNA) where: Base-Base interactions energy: -467.073 where: short stacking energy: -196.079 Base-Backbone interact. energy: 0.713 local terms energy: -224.277494 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -339.855700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.855700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.855700 (E_RNA) where: Base-Base interactions energy: -171.520 where: short stacking energy: -124.967 Base-Backbone interact. energy: 0.761 local terms energy: -169.097553 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -360.052014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.052014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.052014 (E_RNA) where: Base-Base interactions energy: -192.071 where: short stacking energy: -109.202 Base-Backbone interact. energy: -1.465 local terms energy: -166.516234 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -4.366 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1008.045194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.045194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.045194 (E_RNA) where: Base-Base interactions energy: -692.951 where: short stacking energy: -301.548 Base-Backbone interact. energy: -0.575 local terms energy: -314.518607 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -89.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1003.733312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.733312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.733312 (E_RNA) where: Base-Base interactions energy: -701.201 where: short stacking energy: -280.182 Base-Backbone interact. energy: -2.164 local terms energy: -300.368513 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -977.925196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.925196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.925196 (E_RNA) where: Base-Base interactions energy: -682.623 where: short stacking energy: -291.575 Base-Backbone interact. energy: 2.173 local terms energy: -297.475419 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -863.993133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.993133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.993133 (E_RNA) where: Base-Base interactions energy: -604.650 where: short stacking energy: -253.224 Base-Backbone interact. energy: 0.942 local terms energy: -260.286065 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -892.337184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.337184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.337184 (E_RNA) where: Base-Base interactions energy: -612.936 where: short stacking energy: -256.851 Base-Backbone interact. energy: 0.546 local terms energy: -279.947852 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -76.131 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -768.936403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.936403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.936403 (E_RNA) where: Base-Base interactions energy: -509.506 where: short stacking energy: -236.323 Base-Backbone interact. energy: -0.994 local terms energy: -258.435756 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -662.411888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.411888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.411888 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -213.048 Base-Backbone interact. energy: 4.720 local terms energy: -225.344396 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -28.963 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: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -680.496888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.496888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.496888 (E_RNA) where: Base-Base interactions energy: -458.559 where: short stacking energy: -197.418 Base-Backbone interact. energy: -2.512 local terms energy: -219.425708 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -52.913 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -322.160466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.160466 (E_RNA) where: Base-Base interactions energy: -159.874 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.054 local terms energy: -162.232604 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -5.526 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -255.592905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.592905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.592905 (E_RNA) where: Base-Base interactions energy: -94.996 where: short stacking energy: -80.765 Base-Backbone interact. energy: 0.229 local terms energy: -160.826170 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1010.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.376236 (E_RNA) where: Base-Base interactions energy: -712.140 where: short stacking energy: -307.745 Base-Backbone interact. energy: -1.606 local terms energy: -296.630604 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -979.060584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.060584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.060584 (E_RNA) where: Base-Base interactions energy: -679.281 where: short stacking energy: -288.384 Base-Backbone interact. energy: -2.244 local terms energy: -297.535159 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -84.362 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -998.839150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.839150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.839150 (E_RNA) where: Base-Base interactions energy: -700.136 where: short stacking energy: -290.586 Base-Backbone interact. energy: -2.312 local terms energy: -296.391027 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -58.527 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -88.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -915.364969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.364969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.364969 (E_RNA) where: Base-Base interactions energy: -640.043 where: short stacking energy: -269.941 Base-Backbone interact. energy: 1.737 local terms energy: -277.058713 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -848.101525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.101525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.101525 (E_RNA) where: Base-Base interactions energy: -590.515 where: short stacking energy: -251.353 Base-Backbone interact. energy: 3.002 local terms energy: -260.588777 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -751.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.140568 (E_RNA) where: Base-Base interactions energy: -509.610 where: short stacking energy: -235.656 Base-Backbone interact. energy: -0.694 local terms energy: -240.836810 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -64.696 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -678.371103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.371103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.371103 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -193.186 Base-Backbone interact. energy: -0.654 local terms energy: -227.596553 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -28.070 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -671.801166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.801166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.801166 (E_RNA) where: Base-Base interactions energy: -452.150 where: short stacking energy: -197.727 Base-Backbone interact. energy: -2.077 local terms energy: -217.574066 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -51.844 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -291.596643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.596643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.596643 (E_RNA) where: Base-Base interactions energy: -139.817 where: short stacking energy: -136.165 Base-Backbone interact. energy: -0.878 local terms energy: -150.902434 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -261.284169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.284169 (E_RNA) where: Base-Base interactions energy: -110.329 where: short stacking energy: -75.669 Base-Backbone interact. energy: 2.414 local terms energy: -153.369604 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1015.490684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.490684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.490684 (E_RNA) where: Base-Base interactions energy: -708.598 where: short stacking energy: -300.512 Base-Backbone interact. energy: 1.138 local terms energy: -308.029841 where: bonds (distance) C4'-P energy: -58.909 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -92.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -988.279030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.279030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.279030 (E_RNA) where: Base-Base interactions energy: -688.659 where: short stacking energy: -283.944 Base-Backbone interact. energy: -1.275 local terms energy: -298.345501 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -82.155 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1015.178159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.178159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.178159 (E_RNA) where: Base-Base interactions energy: -713.330 where: short stacking energy: -297.941 Base-Backbone interact. energy: -1.577 local terms energy: -300.271303 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -91.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -909.554926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.554926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.554926 (E_RNA) where: Base-Base interactions energy: -633.125 where: short stacking energy: -266.910 Base-Backbone interact. energy: -0.633 local terms energy: -275.797398 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -849.463695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.463695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.463695 (E_RNA) where: Base-Base interactions energy: -599.466 where: short stacking energy: -251.745 Base-Backbone interact. energy: 5.090 local terms energy: -255.087934 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -746.371298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.371298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.371298 (E_RNA) where: Base-Base interactions energy: -496.571 where: short stacking energy: -237.932 Base-Backbone interact. energy: 1.627 local terms energy: -251.428004 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -60.871 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -712.270916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.270916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.270916 (E_RNA) where: Base-Base interactions energy: -477.134 where: short stacking energy: -192.524 Base-Backbone interact. energy: -1.735 local terms energy: -233.402019 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -58.050 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -620.167699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.167699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.167699 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -188.433 Base-Backbone interact. energy: -0.427 local terms energy: -224.716094 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -44.198 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -303.455262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.455262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.455262 (E_RNA) where: Base-Base interactions energy: -151.879 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.946 local terms energy: -150.630269 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: 1.815 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -259.165087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.165087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.165087 (E_RNA) where: Base-Base interactions energy: -106.817 where: short stacking energy: -71.501 Base-Backbone interact. energy: 0.613 local terms energy: -152.961435 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1038.189299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.189299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.189299 (E_RNA) where: Base-Base interactions energy: -735.142 where: short stacking energy: -327.245 Base-Backbone interact. energy: -1.058 local terms energy: -301.989132 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -97.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -996.657075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.657075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.657075 (E_RNA) where: Base-Base interactions energy: -700.213 where: short stacking energy: -305.689 Base-Backbone interact. energy: 0.626 local terms energy: -297.070341 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -90.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -974.712037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.712037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.712037 (E_RNA) where: Base-Base interactions energy: -689.144 where: short stacking energy: -301.824 Base-Backbone interact. energy: 1.110 local terms energy: -286.677455 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -88.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -906.306062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.306062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.306062 (E_RNA) where: Base-Base interactions energy: -628.605 where: short stacking energy: -259.175 Base-Backbone interact. energy: -0.886 local terms energy: -276.815308 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -76.344 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -872.158267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.158267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.158267 (E_RNA) where: Base-Base interactions energy: -602.107 where: short stacking energy: -255.583 Base-Backbone interact. energy: 2.057 local terms energy: -272.108157 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -71.401 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -747.067110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.067110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.067110 (E_RNA) where: Base-Base interactions energy: -493.292 where: short stacking energy: -230.579 Base-Backbone interact. energy: -0.494 local terms energy: -253.280993 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -65.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -741.385007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.385007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.385007 (E_RNA) where: Base-Base interactions energy: -497.419 where: short stacking energy: -216.002 Base-Backbone interact. energy: -1.267 local terms energy: -242.699230 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -604.740342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740342 (E_RNA) where: Base-Base interactions energy: -409.840 where: short stacking energy: -182.828 Base-Backbone interact. energy: -0.725 local terms energy: -194.175914 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -307.003963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.003963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.003963 (E_RNA) where: Base-Base interactions energy: -138.040 where: short stacking energy: -111.654 Base-Backbone interact. energy: 1.679 local terms energy: -170.642626 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -12.755 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -241.428814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.428814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.428814 (E_RNA) where: Base-Base interactions energy: -88.051 where: short stacking energy: -73.918 Base-Backbone interact. energy: -1.505 local terms energy: -151.873255 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: 5.039 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1029.956951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.956951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.956951 (E_RNA) where: Base-Base interactions energy: -715.056 where: short stacking energy: -311.524 Base-Backbone interact. energy: -1.283 local terms energy: -313.618115 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -93.381 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -989.079342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.079342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.079342 (E_RNA) where: Base-Base interactions energy: -698.163 where: short stacking energy: -301.986 Base-Backbone interact. energy: -0.477 local terms energy: -290.439272 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -90.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -934.326395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.326395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.326395 (E_RNA) where: Base-Base interactions energy: -661.705 where: short stacking energy: -282.188 Base-Backbone interact. energy: -2.069 local terms energy: -270.552367 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -73.487 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -964.881983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.881983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.881983 (E_RNA) where: Base-Base interactions energy: -674.151 where: short stacking energy: -270.162 Base-Backbone interact. energy: -0.001 local terms energy: -290.729654 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -66.799 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -87.060 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -845.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.980565 (E_RNA) where: Base-Base interactions energy: -584.128 where: short stacking energy: -251.555 Base-Backbone interact. energy: 0.346 local terms energy: -262.198487 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -69.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -798.412676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.412676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.412676 (E_RNA) where: Base-Base interactions energy: -525.146 where: short stacking energy: -239.586 Base-Backbone interact. energy: 0.027 local terms energy: -273.293394 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -691.454787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.454787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.454787 (E_RNA) where: Base-Base interactions energy: -448.552 where: short stacking energy: -203.593 Base-Backbone interact. energy: 0.356 local terms energy: -243.258623 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -44.407 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: 366 Temperature: 1.250000 Total energy: -663.152555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.152555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.152555 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -209.859 Base-Backbone interact. energy: -0.443 local terms energy: -228.724228 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -271.346287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.346287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346287 (E_RNA) where: Base-Base interactions energy: -113.723 where: short stacking energy: -99.423 Base-Backbone interact. energy: -1.021 local terms energy: -156.602165 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -282.558944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.558944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.558944 (E_RNA) where: Base-Base interactions energy: -121.672 where: short stacking energy: -74.410 Base-Backbone interact. energy: -1.284 local terms energy: -159.602080 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -6.006 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1015.343086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.343086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.343086 (E_RNA) where: Base-Base interactions energy: -697.928 where: short stacking energy: -314.329 Base-Backbone interact. energy: -0.980 local terms energy: -316.435713 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -91.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1000.026707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.026707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.026707 (E_RNA) where: Base-Base interactions energy: -703.895 where: short stacking energy: -304.099 Base-Backbone interact. energy: -0.324 local terms energy: -295.808409 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -91.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -960.825838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.825838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.825838 (E_RNA) where: Base-Base interactions energy: -672.119 where: short stacking energy: -294.073 Base-Backbone interact. energy: -1.633 local terms energy: -287.073767 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -79.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -970.792392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.792392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.792392 (E_RNA) where: Base-Base interactions energy: -702.153 where: short stacking energy: -277.198 Base-Backbone interact. energy: -0.824 local terms energy: -267.816137 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -81.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -840.842255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.842255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.842255 (E_RNA) where: Base-Base interactions energy: -576.072 where: short stacking energy: -227.631 Base-Backbone interact. energy: -1.402 local terms energy: -263.367824 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -64.076 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: 367 Temperature: 1.150000 Total energy: -791.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.899834 (E_RNA) where: Base-Base interactions energy: -521.225 where: short stacking energy: -234.175 Base-Backbone interact. energy: -1.706 local terms energy: -268.968851 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -682.785668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.785668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.785668 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -205.850 Base-Backbone interact. energy: -0.521 local terms energy: -235.630889 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -669.666435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.666435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.666435 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -175.863 Base-Backbone interact. energy: -1.500 local terms energy: -217.712317 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -284.099428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.099428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.099428 (E_RNA) where: Base-Base interactions energy: -121.303 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.998 local terms energy: -161.798110 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -257.527355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.527355 (E_RNA) where: Base-Base interactions energy: -108.129 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.448 local terms energy: -148.949639 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: 7.256 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1020.663085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.663085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.663085 (E_RNA) where: Base-Base interactions energy: -715.301 where: short stacking energy: -294.742 Base-Backbone interact. energy: -1.398 local terms energy: -303.964221 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -87.980 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: 368 Temperature: 0.950000 Total energy: -992.677252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.677252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.677252 (E_RNA) where: Base-Base interactions energy: -698.653 where: short stacking energy: -303.089 Base-Backbone interact. energy: -1.850 local terms energy: -292.173722 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -90.119 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1001.555666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.555666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.555666 (E_RNA) where: Base-Base interactions energy: -692.820 where: short stacking energy: -296.392 Base-Backbone interact. energy: -1.134 local terms energy: -307.602021 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -935.665423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.665423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.665423 (E_RNA) where: Base-Base interactions energy: -645.282 where: short stacking energy: -281.766 Base-Backbone interact. energy: -1.375 local terms energy: -289.008662 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -81.521 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -856.116619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.116619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.116619 (E_RNA) where: Base-Base interactions energy: -588.795 where: short stacking energy: -255.038 Base-Backbone interact. energy: -0.826 local terms energy: -266.496332 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -66.041 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -72.065 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -801.841069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.841069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.841069 (E_RNA) where: Base-Base interactions energy: -544.763 where: short stacking energy: -250.671 Base-Backbone interact. energy: -0.403 local terms energy: -256.674133 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -698.342030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.342030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.342030 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -214.761 Base-Backbone interact. energy: -0.977 local terms energy: -262.092167 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -679.452595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.452595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.452595 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -192.944 Base-Backbone interact. energy: -0.567 local terms energy: -230.587688 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -45.597 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -286.771291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.771291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.771291 (E_RNA) where: Base-Base interactions energy: -112.426 where: short stacking energy: -91.314 Base-Backbone interact. energy: -3.634 local terms energy: -170.710852 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: 1.821 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -235.654441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.654441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.654441 (E_RNA) where: Base-Base interactions energy: -76.394 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.450 local terms energy: -158.809546 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1013.739203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.739203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.739203 (E_RNA) where: Base-Base interactions energy: -714.723 where: short stacking energy: -293.129 Base-Backbone interact. energy: -1.533 local terms energy: -297.483871 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -90.215 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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -989.452606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.452606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.452606 (E_RNA) where: Base-Base interactions energy: -688.683 where: short stacking energy: -303.993 Base-Backbone interact. energy: 0.822 local terms energy: -301.591620 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -92.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1006.997787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.997787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.997787 (E_RNA) where: Base-Base interactions energy: -697.263 where: short stacking energy: -293.576 Base-Backbone interact. energy: -1.647 local terms energy: -308.087937 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -90.997 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -915.164387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.164387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.164387 (E_RNA) where: Base-Base interactions energy: -636.002 where: short stacking energy: -286.537 Base-Backbone interact. energy: -0.452 local terms energy: -278.709616 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -80.876 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -858.326454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.326454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.326454 (E_RNA) where: Base-Base interactions energy: -591.062 where: short stacking energy: -244.318 Base-Backbone interact. energy: -0.103 local terms energy: -267.160789 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -69.509 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -808.805572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.805572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.805572 (E_RNA) where: Base-Base interactions energy: -536.657 where: short stacking energy: -260.503 Base-Backbone interact. energy: -1.035 local terms energy: -271.113180 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -634.815609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.815609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.815609 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -178.810 Base-Backbone interact. energy: -0.797 local terms energy: -226.424392 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -43.898 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: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -694.309654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.309654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.309654 (E_RNA) where: Base-Base interactions energy: -458.276 where: short stacking energy: -208.657 Base-Backbone interact. energy: -0.921 local terms energy: -235.113073 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -275.609607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.609607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.609607 (E_RNA) where: Base-Base interactions energy: -107.573 where: short stacking energy: -82.637 Base-Backbone interact. energy: -1.169 local terms energy: -166.867376 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -260.064239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.064239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064239 (E_RNA) where: Base-Base interactions energy: -94.964 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.936 local terms energy: -164.164962 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -5.722 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1032.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.441139 (E_RNA) where: Base-Base interactions energy: -725.825 where: short stacking energy: -308.704 Base-Backbone interact. energy: -1.531 local terms energy: -305.084856 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -91.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1007.568004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.568004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.568004 (E_RNA) where: Base-Base interactions energy: -698.910 where: short stacking energy: -288.854 Base-Backbone interact. energy: -1.007 local terms energy: -307.650758 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -87.930 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -985.641266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.641266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.641266 (E_RNA) where: Base-Base interactions energy: -699.897 where: short stacking energy: -291.326 Base-Backbone interact. energy: -1.182 local terms energy: -284.561800 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -87.129 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -911.399458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.399458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.399458 (E_RNA) where: Base-Base interactions energy: -637.069 where: short stacking energy: -254.700 Base-Backbone interact. energy: -0.320 local terms energy: -274.010715 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -807.696422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.696422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.696422 (E_RNA) where: Base-Base interactions energy: -557.331 where: short stacking energy: -253.370 Base-Backbone interact. energy: -0.123 local terms energy: -250.242770 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -824.261798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.261798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.261798 (E_RNA) where: Base-Base interactions energy: -564.461 where: short stacking energy: -240.682 Base-Backbone interact. energy: 1.436 local terms energy: -261.236377 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -718.279320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.279320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.279320 (E_RNA) where: Base-Base interactions energy: -505.925 where: short stacking energy: -218.848 Base-Backbone interact. energy: 1.808 local terms energy: -214.162534 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -622.536446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.536446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.536446 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -193.286 Base-Backbone interact. energy: -0.870 local terms energy: -227.503733 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -257.425185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.425185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.425185 (E_RNA) where: Base-Base interactions energy: -85.482 where: short stacking energy: -77.242 Base-Backbone interact. energy: 7.146 local terms energy: -179.089654 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -7.111 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -299.929203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.929203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.929203 (E_RNA) where: Base-Base interactions energy: -136.888 where: short stacking energy: -99.547 Base-Backbone interact. energy: -1.013 local terms energy: -162.028402 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -5.685 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1027.808186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.808186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.808186 (E_RNA) where: Base-Base interactions energy: -715.917 where: short stacking energy: -306.110 Base-Backbone interact. energy: -0.385 local terms energy: -311.505839 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1020.097365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.097365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.097365 (E_RNA) where: Base-Base interactions energy: -723.982 where: short stacking energy: -297.803 Base-Backbone interact. energy: -0.899 local terms energy: -295.215991 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -979.184323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.184323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.184323 (E_RNA) where: Base-Base interactions energy: -686.337 where: short stacking energy: -301.654 Base-Backbone interact. energy: 1.805 local terms energy: -294.652091 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -88.877 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -913.425635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.425635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.425635 (E_RNA) where: Base-Base interactions energy: -642.867 where: short stacking energy: -275.648 Base-Backbone interact. energy: -1.117 local terms energy: -269.442233 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -76.745 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -797.696428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.696428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.696428 (E_RNA) where: Base-Base interactions energy: -544.991 where: short stacking energy: -236.558 Base-Backbone interact. energy: -0.934 local terms energy: -251.771090 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -62.298 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -807.038863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.038863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.038863 (E_RNA) where: Base-Base interactions energy: -541.534 where: short stacking energy: -242.952 Base-Backbone interact. energy: -2.511 local terms energy: -262.994101 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -709.340933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.340933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.340933 (E_RNA) where: Base-Base interactions energy: -471.986 where: short stacking energy: -185.515 Base-Backbone interact. energy: 2.831 local terms energy: -240.185434 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -36.757 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -631.588377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.588377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.588377 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -190.167 Base-Backbone interact. energy: -1.196 local terms energy: -219.784250 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -255.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.828794 (E_RNA) where: Base-Base interactions energy: -107.883 where: short stacking energy: -97.762 Base-Backbone interact. energy: 2.011 local terms energy: -149.957239 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.570 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -328.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.778749 (E_RNA) where: Base-Base interactions energy: -168.015 where: short stacking energy: -103.550 Base-Backbone interact. energy: 0.192 local terms energy: -160.956369 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1010.341548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.341548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.341548 (E_RNA) where: Base-Base interactions energy: -721.876 where: short stacking energy: -289.423 Base-Backbone interact. energy: -1.057 local terms energy: -287.408193 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -89.216 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1008.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.634215 (E_RNA) where: Base-Base interactions energy: -712.022 where: short stacking energy: -298.394 Base-Backbone interact. energy: -0.272 local terms energy: -296.339790 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -969.470568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.470568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.470568 (E_RNA) where: Base-Base interactions energy: -674.486 where: short stacking energy: -297.734 Base-Backbone interact. energy: -2.433 local terms energy: -292.550760 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -90.246 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -911.909722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.909722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.909722 (E_RNA) where: Base-Base interactions energy: -638.236 where: short stacking energy: -261.155 Base-Backbone interact. energy: -1.285 local terms energy: -272.388585 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -811.343856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.343856 (E_RNA) where: Base-Base interactions energy: -560.043 where: short stacking energy: -249.295 Base-Backbone interact. energy: -2.744 local terms energy: -248.557272 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -798.100210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.100210 (E_RNA) where: Base-Base interactions energy: -556.674 where: short stacking energy: -243.004 Base-Backbone interact. energy: 1.469 local terms energy: -242.894723 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -727.311890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.311890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.311890 (E_RNA) where: Base-Base interactions energy: -501.709 where: short stacking energy: -208.006 Base-Backbone interact. energy: -0.715 local terms energy: -224.888209 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -52.670 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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -635.914960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.914960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.914960 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -189.082 Base-Backbone interact. energy: -2.154 local terms energy: -222.067640 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -345.407279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.407279 (E_RNA) where: Base-Base interactions energy: -180.513 where: short stacking energy: -90.747 Base-Backbone interact. energy: 1.286 local terms energy: -166.180259 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: 3.206 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -246.373034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.373034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.373034 (E_RNA) where: Base-Base interactions energy: -94.414 where: short stacking energy: -84.428 Base-Backbone interact. energy: -0.023 local terms energy: -151.935953 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: 3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1021.311376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.311376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.311376 (E_RNA) where: Base-Base interactions energy: -713.942 where: short stacking energy: -287.989 Base-Backbone interact. energy: -1.972 local terms energy: -305.398115 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -88.575 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -986.470962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.470962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.470962 (E_RNA) where: Base-Base interactions energy: -691.739 where: short stacking energy: -286.050 Base-Backbone interact. energy: 1.931 local terms energy: -296.662331 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -86.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -997.806253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.806253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.806253 (E_RNA) where: Base-Base interactions energy: -694.658 where: short stacking energy: -293.047 Base-Backbone interact. energy: -1.521 local terms energy: -301.628151 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -90.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -909.374991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.374991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.374991 (E_RNA) where: Base-Base interactions energy: -622.222 where: short stacking energy: -268.060 Base-Backbone interact. energy: -0.180 local terms energy: -286.972451 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -79.466 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: 373 Temperature: 1.100000 Total energy: -838.945027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.945027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.945027 (E_RNA) where: Base-Base interactions energy: -552.581 where: short stacking energy: -260.341 Base-Backbone interact. energy: -2.049 local terms energy: -284.315266 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -81.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -738.595019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.595019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.595019 (E_RNA) where: Base-Base interactions energy: -507.790 where: short stacking energy: -215.863 Base-Backbone interact. energy: -0.717 local terms energy: -230.087765 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -749.111814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.111814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.111814 (E_RNA) where: Base-Base interactions energy: -493.022 where: short stacking energy: -216.654 Base-Backbone interact. energy: 0.195 local terms energy: -256.284632 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -655.547172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.547172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.547172 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -182.737 Base-Backbone interact. energy: -0.791 local terms energy: -232.139263 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -310.938093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.938093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.938093 (E_RNA) where: Base-Base interactions energy: -168.229 where: short stacking energy: -88.320 Base-Backbone interact. energy: 2.643 local terms energy: -145.352533 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -248.354282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.354282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.354282 (E_RNA) where: Base-Base interactions energy: -88.513 where: short stacking energy: -74.651 Base-Backbone interact. energy: -1.613 local terms energy: -158.228776 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: 6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1015.622884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.622884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.622884 (E_RNA) where: Base-Base interactions energy: -721.198 where: short stacking energy: -312.643 Base-Backbone interact. energy: -1.925 local terms energy: -292.499944 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -89.935 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -994.546805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.546805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.546805 (E_RNA) where: Base-Base interactions energy: -684.380 where: short stacking energy: -287.007 Base-Backbone interact. energy: -1.366 local terms energy: -308.801236 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -86.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1000.183320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.183320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.183320 (E_RNA) where: Base-Base interactions energy: -701.115 where: short stacking energy: -289.665 Base-Backbone interact. energy: -1.128 local terms energy: -297.939644 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -84.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -885.252209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.252209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.252209 (E_RNA) where: Base-Base interactions energy: -617.398 where: short stacking energy: -256.830 Base-Backbone interact. energy: 0.222 local terms energy: -268.075813 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -783.885975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.885975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.885975 (E_RNA) where: Base-Base interactions energy: -523.622 where: short stacking energy: -241.690 Base-Backbone interact. energy: -0.388 local terms energy: -259.876145 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -64.579 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -803.928167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.928167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.928167 (E_RNA) where: Base-Base interactions energy: -549.853 where: short stacking energy: -250.951 Base-Backbone interact. energy: -1.153 local terms energy: -252.922037 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -77.987 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: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -718.252155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.252155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.252155 (E_RNA) where: Base-Base interactions energy: -485.747 where: short stacking energy: -206.492 Base-Backbone interact. energy: -2.501 local terms energy: -230.004452 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -662.313669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.313669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.313669 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -194.701 Base-Backbone interact. energy: -0.963 local terms energy: -234.105463 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -31.535 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -350.477556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.477556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.477556 (E_RNA) where: Base-Base interactions energy: -184.978 where: short stacking energy: -99.451 Base-Backbone interact. energy: -2.766 local terms energy: -162.734355 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -239.035961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.035961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.035961 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -94.336 Base-Backbone interact. energy: 1.716 local terms energy: -140.263236 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -0.985 tors. eta vs tors. theta energy: -4.304 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -993.586202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.586202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.586202 (E_RNA) where: Base-Base interactions energy: -715.590 where: short stacking energy: -287.590 Base-Backbone interact. energy: -2.446 local terms energy: -275.550087 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -86.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1014.257443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.257443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.257443 (E_RNA) where: Base-Base interactions energy: -719.514 where: short stacking energy: -299.028 Base-Backbone interact. energy: 0.528 local terms energy: -295.271471 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -89.573 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -951.430784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.430784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.430784 (E_RNA) where: Base-Base interactions energy: -652.789 where: short stacking energy: -284.880 Base-Backbone interact. energy: 1.086 local terms energy: -299.728180 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -88.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -892.647295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.647295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.647295 (E_RNA) where: Base-Base interactions energy: -617.102 where: short stacking energy: -280.937 Base-Backbone interact. energy: -2.155 local terms energy: -273.390801 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -82.009 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -795.937759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.937759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.937759 (E_RNA) where: Base-Base interactions energy: -530.911 where: short stacking energy: -236.658 Base-Backbone interact. energy: -0.725 local terms energy: -264.301408 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -815.296426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.296426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.296426 (E_RNA) where: Base-Base interactions energy: -560.626 where: short stacking energy: -253.445 Base-Backbone interact. energy: -1.075 local terms energy: -253.595660 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -70.697 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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -745.223982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.223982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.223982 (E_RNA) where: Base-Base interactions energy: -502.175 where: short stacking energy: -208.884 Base-Backbone interact. energy: -2.049 local terms energy: -240.999607 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -60.457 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -699.338469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.338469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.338469 (E_RNA) where: Base-Base interactions energy: -462.156 where: short stacking energy: -197.238 Base-Backbone interact. energy: -1.276 local terms energy: -235.907088 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -322.797826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.797826 (E_RNA) where: Base-Base interactions energy: -171.199 where: short stacking energy: -102.452 Base-Backbone interact. energy: 3.844 local terms energy: -155.442912 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -240.060697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.060697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.060697 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -69.998 Base-Backbone interact. energy: -0.721 local terms energy: -161.865675 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: 3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1042.281815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.281815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.281815 (E_RNA) where: Base-Base interactions energy: -735.357 where: short stacking energy: -307.248 Base-Backbone interact. energy: -0.957 local terms energy: -305.967683 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -90.307 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -993.626931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.626931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.626931 (E_RNA) where: Base-Base interactions energy: -706.979 where: short stacking energy: -294.384 Base-Backbone interact. energy: -1.592 local terms energy: -285.055895 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -90.597 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -973.177560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.177560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.177560 (E_RNA) where: Base-Base interactions energy: -667.472 where: short stacking energy: -277.338 Base-Backbone interact. energy: -1.055 local terms energy: -304.651158 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -68.838 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -891.199100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.199100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.199100 (E_RNA) where: Base-Base interactions energy: -627.474 where: short stacking energy: -274.652 Base-Backbone interact. energy: -2.304 local terms energy: -261.420210 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -78.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -818.600753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.600753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.600753 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -255.734 Base-Backbone interact. energy: -1.206 local terms energy: -260.784499 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -778.982814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.982814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.982814 (E_RNA) where: Base-Base interactions energy: -524.113 where: short stacking energy: -227.848 Base-Backbone interact. energy: -0.611 local terms energy: -254.259177 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -66.958 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -723.646121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.646121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.646121 (E_RNA) where: Base-Base interactions energy: -487.498 where: short stacking energy: -218.938 Base-Backbone interact. energy: -0.634 local terms energy: -235.514329 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -657.488726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.488726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488726 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -196.769 Base-Backbone interact. energy: -0.319 local terms energy: -214.523269 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -336.277205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.277205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.277205 (E_RNA) where: Base-Base interactions energy: -172.513 where: short stacking energy: -106.651 Base-Backbone interact. energy: 0.700 local terms energy: -164.464955 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -18.451 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -253.775117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.775117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.775117 (E_RNA) where: Base-Base interactions energy: -99.686 where: short stacking energy: -91.252 Base-Backbone interact. energy: 2.457 local terms energy: -156.545738 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: 8.275 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1043.626303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.626303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.626303 (E_RNA) where: Base-Base interactions energy: -721.979 where: short stacking energy: -304.050 Base-Backbone interact. energy: -2.675 local terms energy: -318.972161 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -66.337 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -93.617 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -979.971657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.971657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.971657 (E_RNA) where: Base-Base interactions energy: -705.545 where: short stacking energy: -271.370 Base-Backbone interact. energy: -0.517 local terms energy: -273.909800 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -89.133 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -983.264696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.264696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.264696 (E_RNA) where: Base-Base interactions energy: -678.365 where: short stacking energy: -288.737 Base-Backbone interact. energy: -0.324 local terms energy: -304.576077 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -90.052 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -905.858072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.858072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.858072 (E_RNA) where: Base-Base interactions energy: -619.480 where: short stacking energy: -266.063 Base-Backbone interact. energy: -2.020 local terms energy: -284.358410 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -81.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -818.347702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.347702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.347702 (E_RNA) where: Base-Base interactions energy: -560.592 where: short stacking energy: -256.387 Base-Backbone interact. energy: -1.204 local terms energy: -256.552036 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -771.571561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.571561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.571561 (E_RNA) where: Base-Base interactions energy: -511.836 where: short stacking energy: -226.096 Base-Backbone interact. energy: -0.429 local terms energy: -259.306356 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -705.964883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.964883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.964883 (E_RNA) where: Base-Base interactions energy: -460.205 where: short stacking energy: -213.790 Base-Backbone interact. energy: -1.060 local terms energy: -244.699708 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -56.356 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -648.249600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.249600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.249600 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -191.372 Base-Backbone interact. energy: -0.284 local terms energy: -206.120577 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -41.157 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: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -350.202814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.202814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.202814 (E_RNA) where: Base-Base interactions energy: -165.121 where: short stacking energy: -98.415 Base-Backbone interact. energy: 1.526 local terms energy: -186.607877 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -10.640 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -254.363630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.363630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.363630 (E_RNA) where: Base-Base interactions energy: -102.009 where: short stacking energy: -70.463 Base-Backbone interact. energy: -2.255 local terms energy: -150.099401 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: 10.906 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1029.136776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.136776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.136776 (E_RNA) where: Base-Base interactions energy: -712.284 where: short stacking energy: -308.357 Base-Backbone interact. energy: -0.920 local terms energy: -315.932576 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -91.914 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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1002.917026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.917026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.917026 (E_RNA) where: Base-Base interactions energy: -691.040 where: short stacking energy: -290.292 Base-Backbone interact. energy: -0.553 local terms energy: -311.323773 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -87.547 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -970.443175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.443175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.443175 (E_RNA) where: Base-Base interactions energy: -675.130 where: short stacking energy: -296.500 Base-Backbone interact. energy: -0.509 local terms energy: -294.804189 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -89.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -913.690812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.690812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.690812 (E_RNA) where: Base-Base interactions energy: -628.610 where: short stacking energy: -262.736 Base-Backbone interact. energy: -1.245 local terms energy: -283.836035 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -80.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -827.372642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.372642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.372642 (E_RNA) where: Base-Base interactions energy: -559.801 where: short stacking energy: -268.950 Base-Backbone interact. energy: -0.704 local terms energy: -266.868086 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -772.954248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.954248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.954248 (E_RNA) where: Base-Base interactions energy: -539.066 where: short stacking energy: -236.822 Base-Backbone interact. energy: -0.447 local terms energy: -233.441009 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -713.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.978142 (E_RNA) where: Base-Base interactions energy: -489.202 where: short stacking energy: -189.027 Base-Backbone interact. energy: -0.948 local terms energy: -223.828494 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -27.074 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -665.661730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.661730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.661730 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -208.271 Base-Backbone interact. energy: -1.495 local terms energy: -229.876076 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -314.896920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.896920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.896920 (E_RNA) where: Base-Base interactions energy: -143.758 where: short stacking energy: -108.062 Base-Backbone interact. energy: -1.456 local terms energy: -169.682727 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -243.989373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.989373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.989373 (E_RNA) where: Base-Base interactions energy: -81.239 where: short stacking energy: -78.223 Base-Backbone interact. energy: -2.295 local terms energy: -160.455538 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1022.624154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.624154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.624154 (E_RNA) where: Base-Base interactions energy: -735.349 where: short stacking energy: -303.838 Base-Backbone interact. energy: -0.851 local terms energy: -286.424046 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -86.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -990.151821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.151821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.151821 (E_RNA) where: Base-Base interactions energy: -687.663 where: short stacking energy: -302.881 Base-Backbone interact. energy: -0.320 local terms energy: -302.168330 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -87.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -953.705855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.705855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.705855 (E_RNA) where: Base-Base interactions energy: -659.973 where: short stacking energy: -292.043 Base-Backbone interact. energy: -1.219 local terms energy: -292.513708 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -905.933984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.933984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.933984 (E_RNA) where: Base-Base interactions energy: -631.394 where: short stacking energy: -264.400 Base-Backbone interact. energy: -1.221 local terms energy: -273.319603 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -821.856177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.856177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.856177 (E_RNA) where: Base-Base interactions energy: -541.455 where: short stacking energy: -258.741 Base-Backbone interact. energy: -0.507 local terms energy: -279.894499 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -72.214 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -747.158514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.158514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.158514 (E_RNA) where: Base-Base interactions energy: -502.049 where: short stacking energy: -210.512 Base-Backbone interact. energy: -0.680 local terms energy: -244.429493 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -54.507 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -680.602317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.602317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.602317 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -198.274 Base-Backbone interact. energy: -1.544 local terms energy: -223.483464 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -648.335157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.335157 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -194.556 Base-Backbone interact. energy: 0.135 local terms energy: -201.308459 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -361.744802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.744802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.744802 (E_RNA) where: Base-Base interactions energy: -177.160 where: short stacking energy: -119.130 Base-Backbone interact. energy: -1.523 local terms energy: -183.061716 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -8.458 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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -244.789211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.789211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.789211 (E_RNA) where: Base-Base interactions energy: -108.235 where: short stacking energy: -90.521 Base-Backbone interact. energy: 4.171 local terms energy: -140.724987 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: 4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1014.995322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.995322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.995322 (E_RNA) where: Base-Base interactions energy: -697.658 where: short stacking energy: -300.494 Base-Backbone interact. energy: -1.297 local terms energy: -316.039650 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -91.276 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: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1005.685162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.685162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.685162 (E_RNA) where: Base-Base interactions energy: -709.463 where: short stacking energy: -292.439 Base-Backbone interact. energy: -0.004 local terms energy: -296.217828 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -86.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -963.218812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.218812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.218812 (E_RNA) where: Base-Base interactions energy: -668.684 where: short stacking energy: -299.422 Base-Backbone interact. energy: -1.178 local terms energy: -293.356681 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -85.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -946.474508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.474508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.474508 (E_RNA) where: Base-Base interactions energy: -665.623 where: short stacking energy: -291.705 Base-Backbone interact. energy: -1.275 local terms energy: -279.576495 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -808.327266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.327266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.327266 (E_RNA) where: Base-Base interactions energy: -545.544 where: short stacking energy: -240.322 Base-Backbone interact. energy: -0.407 local terms energy: -262.375952 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -62.438 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -749.755736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.755736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.755736 (E_RNA) where: Base-Base interactions energy: -499.829 where: short stacking energy: -226.640 Base-Backbone interact. energy: 0.147 local terms energy: -250.073438 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -728.128262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.128262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.128262 (E_RNA) where: Base-Base interactions energy: -492.889 where: short stacking energy: -236.759 Base-Backbone interact. energy: 0.045 local terms energy: -235.284388 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -55.547 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -620.969734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.969734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.969734 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -188.410 Base-Backbone interact. energy: -0.878 local terms energy: -208.594808 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -18.602 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -336.973096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.973096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.973096 (E_RNA) where: Base-Base interactions energy: -176.483 where: short stacking energy: -116.940 Base-Backbone interact. energy: 1.181 local terms energy: -161.671069 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -243.173711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.173711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.173711 (E_RNA) where: Base-Base interactions energy: -69.966 where: short stacking energy: -69.245 Base-Backbone interact. energy: -1.369 local terms energy: -171.839070 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1018.202828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.202828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.202828 (E_RNA) where: Base-Base interactions energy: -730.242 where: short stacking energy: -301.048 Base-Backbone interact. energy: -1.644 local terms energy: -286.316807 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -89.254 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1014.230796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.230796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.230796 (E_RNA) where: Base-Base interactions energy: -727.667 where: short stacking energy: -308.813 Base-Backbone interact. energy: -1.811 local terms energy: -284.752688 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -86.329 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -968.242236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.242236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.242236 (E_RNA) where: Base-Base interactions energy: -685.356 where: short stacking energy: -304.092 Base-Backbone interact. energy: -1.479 local terms energy: -281.407261 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -87.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -918.791628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.791628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.791628 (E_RNA) where: Base-Base interactions energy: -649.952 where: short stacking energy: -278.919 Base-Backbone interact. energy: -2.543 local terms energy: -266.296634 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -80.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -816.784994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.784994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.784994 (E_RNA) where: Base-Base interactions energy: -549.840 where: short stacking energy: -252.224 Base-Backbone interact. energy: -0.620 local terms energy: -266.324280 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -764.252056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.252056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.252056 (E_RNA) where: Base-Base interactions energy: -539.858 where: short stacking energy: -233.454 Base-Backbone interact. energy: -1.230 local terms energy: -223.163885 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -675.754070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.754070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.754070 (E_RNA) where: Base-Base interactions energy: -461.994 where: short stacking energy: -204.668 Base-Backbone interact. energy: 2.057 local terms energy: -215.817581 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -26.952 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -632.048574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.048574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.048574 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -179.366 Base-Backbone interact. energy: -1.664 local terms energy: -224.363918 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -377.810139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.810139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810139 (E_RNA) where: Base-Base interactions energy: -200.703 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.261 local terms energy: -176.845607 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -12.649 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -300.835968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.835968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.835968 (E_RNA) where: Base-Base interactions energy: -130.356 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.650 local terms energy: -169.830103 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -16.029 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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1014.153938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.153938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.153938 (E_RNA) where: Base-Base interactions energy: -717.310 where: short stacking energy: -301.741 Base-Backbone interact. energy: -1.084 local terms energy: -295.759282 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -87.243 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1018.006544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.006544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.006544 (E_RNA) where: Base-Base interactions energy: -712.301 where: short stacking energy: -305.575 Base-Backbone interact. energy: -1.709 local terms energy: -303.996985 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -83.463 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -953.037433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.037433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.037433 (E_RNA) where: Base-Base interactions energy: -664.560 where: short stacking energy: -275.810 Base-Backbone interact. energy: -1.764 local terms energy: -286.714302 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -90.080 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -909.223533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.223533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.223533 (E_RNA) where: Base-Base interactions energy: -636.804 where: short stacking energy: -268.551 Base-Backbone interact. energy: -1.412 local terms energy: -271.008063 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -807.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.397158 (E_RNA) where: Base-Base interactions energy: -536.052 where: short stacking energy: -231.200 Base-Backbone interact. energy: -0.385 local terms energy: -270.960043 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -750.932523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.932523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.932523 (E_RNA) where: Base-Base interactions energy: -514.541 where: short stacking energy: -215.369 Base-Backbone interact. energy: -2.228 local terms energy: -234.164004 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -694.256344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.256344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.256344 (E_RNA) where: Base-Base interactions energy: -490.816 where: short stacking energy: -206.870 Base-Backbone interact. energy: -0.820 local terms energy: -202.620908 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -28.453 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -667.527914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.527914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.527914 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -203.266 Base-Backbone interact. energy: 0.159 local terms energy: -220.994046 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -25.137 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -395.731627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.731627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731627 (E_RNA) where: Base-Base interactions energy: -211.313 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.222 local terms energy: -184.196700 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -303.276793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.276793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.276793 (E_RNA) where: Base-Base interactions energy: -143.381 where: short stacking energy: -84.210 Base-Backbone interact. energy: 0.267 local terms energy: -160.163182 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: 5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1019.530982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.530982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.530982 (E_RNA) where: Base-Base interactions energy: -704.995 where: short stacking energy: -303.081 Base-Backbone interact. energy: -1.563 local terms energy: -312.972083 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -91.293 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1023.314498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.314498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.314498 (E_RNA) where: Base-Base interactions energy: -715.360 where: short stacking energy: -300.735 Base-Backbone interact. energy: -3.378 local terms energy: -304.576557 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -973.972363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.972363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.972363 (E_RNA) where: Base-Base interactions energy: -674.290 where: short stacking energy: -279.687 Base-Backbone interact. energy: -2.368 local terms energy: -297.315332 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -85.879 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -926.856602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.856602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.856602 (E_RNA) where: Base-Base interactions energy: -640.850 where: short stacking energy: -276.615 Base-Backbone interact. energy: -2.255 local terms energy: -283.751808 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -86.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -817.435724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.435724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.435724 (E_RNA) where: Base-Base interactions energy: -549.121 where: short stacking energy: -260.695 Base-Backbone interact. energy: -1.101 local terms energy: -267.213742 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -75.734 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -786.987268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.987268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.987268 (E_RNA) where: Base-Base interactions energy: -540.915 where: short stacking energy: -240.527 Base-Backbone interact. energy: -0.301 local terms energy: -245.770877 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -68.617 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -719.783743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.783743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.783743 (E_RNA) where: Base-Base interactions energy: -502.624 where: short stacking energy: -198.845 Base-Backbone interact. energy: 1.614 local terms energy: -218.774004 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -671.768323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.768323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.768323 (E_RNA) where: Base-Base interactions energy: -459.613 where: short stacking energy: -199.214 Base-Backbone interact. energy: -0.479 local terms energy: -211.676666 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -378.693402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.693402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.693402 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -132.063 Base-Backbone interact. energy: 0.322 local terms energy: -157.713072 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -305.878367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.878367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.878367 (E_RNA) where: Base-Base interactions energy: -139.781 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.778 local terms energy: -165.319228 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -3.223 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1041.972899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.972899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.972899 (E_RNA) where: Base-Base interactions energy: -736.024 where: short stacking energy: -297.824 Base-Backbone interact. energy: -1.090 local terms energy: -304.858429 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -90.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1019.787013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.787013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.787013 (E_RNA) where: Base-Base interactions energy: -702.559 where: short stacking energy: -289.059 Base-Backbone interact. energy: 0.519 local terms energy: -317.747015 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -91.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -982.732177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.732177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.732177 (E_RNA) where: Base-Base interactions energy: -680.498 where: short stacking energy: -297.176 Base-Backbone interact. energy: -2.479 local terms energy: -299.755358 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -93.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -929.105745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.105745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.105745 (E_RNA) where: Base-Base interactions energy: -656.721 where: short stacking energy: -284.542 Base-Backbone interact. energy: -0.397 local terms energy: -271.986888 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -796.481922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.481922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.481922 (E_RNA) where: Base-Base interactions energy: -535.591 where: short stacking energy: -240.748 Base-Backbone interact. energy: -1.814 local terms energy: -259.077293 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -798.858550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.858550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.858550 (E_RNA) where: Base-Base interactions energy: -558.192 where: short stacking energy: -237.227 Base-Backbone interact. energy: -1.207 local terms energy: -239.460050 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -734.211367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.211367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.211367 (E_RNA) where: Base-Base interactions energy: -496.951 where: short stacking energy: -220.627 Base-Backbone interact. energy: -1.645 local terms energy: -235.614873 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -56.996 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -698.514379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.514379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.514379 (E_RNA) where: Base-Base interactions energy: -460.249 where: short stacking energy: -193.804 Base-Backbone interact. energy: -2.541 local terms energy: -235.724921 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -306.858684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.858684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.858684 (E_RNA) where: Base-Base interactions energy: -162.310 where: short stacking energy: -87.601 Base-Backbone interact. energy: -1.744 local terms energy: -142.804735 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -322.267502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.267502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.267502 (E_RNA) where: Base-Base interactions energy: -155.029 where: short stacking energy: -99.811 Base-Backbone interact. energy: -0.603 local terms energy: -166.635856 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1061.405061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.405061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.405061 (E_RNA) where: Base-Base interactions energy: -761.266 where: short stacking energy: -322.389 Base-Backbone interact. energy: 0.362 local terms energy: -300.501063 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -94.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1003.947794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.947794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.947794 (E_RNA) where: Base-Base interactions energy: -685.639 where: short stacking energy: -296.505 Base-Backbone interact. energy: -1.094 local terms energy: -317.215254 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -91.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -983.515072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.515072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.515072 (E_RNA) where: Base-Base interactions energy: -677.562 where: short stacking energy: -311.213 Base-Backbone interact. energy: -1.735 local terms energy: -304.217926 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -94.774 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -906.528561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.528561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.528561 (E_RNA) where: Base-Base interactions energy: -647.050 where: short stacking energy: -263.313 Base-Backbone interact. energy: -0.451 local terms energy: -259.027875 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -803.797356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.797356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.797356 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -254.862 Base-Backbone interact. energy: -0.256 local terms energy: -268.510580 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -71.984 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -760.839256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.839256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.839256 (E_RNA) where: Base-Base interactions energy: -509.654 where: short stacking energy: -218.149 Base-Backbone interact. energy: 4.321 local terms energy: -255.506413 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -753.196215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.196215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.196215 (E_RNA) where: Base-Base interactions energy: -524.453 where: short stacking energy: -240.961 Base-Backbone interact. energy: 3.796 local terms energy: -232.539542 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -68.567 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -683.797162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.797162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.797162 (E_RNA) where: Base-Base interactions energy: -472.114 where: short stacking energy: -198.528 Base-Backbone interact. energy: 0.677 local terms energy: -212.360372 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -39.691 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -328.857922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.857922 (E_RNA) where: Base-Base interactions energy: -177.051 where: short stacking energy: -102.082 Base-Backbone interact. energy: 3.423 local terms energy: -155.229417 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -8.119 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -275.762577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.762577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.762577 (E_RNA) where: Base-Base interactions energy: -122.974 where: short stacking energy: -99.746 Base-Backbone interact. energy: 2.319 local terms energy: -155.107330 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1067.730619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.730619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.730619 (E_RNA) where: Base-Base interactions energy: -752.795 where: short stacking energy: -313.674 Base-Backbone interact. energy: -3.194 local terms energy: -311.741605 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -978.441389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.441389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.441389 (E_RNA) where: Base-Base interactions energy: -692.768 where: short stacking energy: -288.750 Base-Backbone interact. energy: -0.675 local terms energy: -284.998601 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -85.514 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -975.343029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.343029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.343029 (E_RNA) where: Base-Base interactions energy: -676.896 where: short stacking energy: -296.728 Base-Backbone interact. energy: -0.685 local terms energy: -297.762130 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -91.153 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -908.289385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.289385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.289385 (E_RNA) where: Base-Base interactions energy: -634.730 where: short stacking energy: -262.070 Base-Backbone interact. energy: -1.292 local terms energy: -272.267688 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -827.975834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.975834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.975834 (E_RNA) where: Base-Base interactions energy: -551.943 where: short stacking energy: -266.173 Base-Backbone interact. energy: -1.380 local terms energy: -274.653158 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -85.005 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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -755.009340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.009340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.009340 (E_RNA) where: Base-Base interactions energy: -515.395 where: short stacking energy: -222.948 Base-Backbone interact. energy: -0.005 local terms energy: -239.609583 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -61.489 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -765.323640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.323640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.323640 (E_RNA) where: Base-Base interactions energy: -520.959 where: short stacking energy: -214.014 Base-Backbone interact. energy: -0.345 local terms energy: -244.020046 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -56.798 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -664.125795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.125795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.125795 (E_RNA) where: Base-Base interactions energy: -475.441 where: short stacking energy: -204.048 Base-Backbone interact. energy: 0.487 local terms energy: -189.171513 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -374.755071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.755071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.755071 (E_RNA) where: Base-Base interactions energy: -203.488 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.127 local terms energy: -171.139439 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -267.764504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.764504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.764504 (E_RNA) where: Base-Base interactions energy: -108.892 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.952 local terms energy: -157.920820 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: 6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1058.634848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.634848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.634848 (E_RNA) where: Base-Base interactions energy: -756.699 where: short stacking energy: -312.112 Base-Backbone interact. energy: -2.007 local terms energy: -299.929203 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -998.848342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.848342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.848342 (E_RNA) where: Base-Base interactions energy: -691.950 where: short stacking energy: -302.084 Base-Backbone interact. energy: -2.952 local terms energy: -303.946272 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -91.964 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: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -971.058380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.058380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.058380 (E_RNA) where: Base-Base interactions energy: -683.931 where: short stacking energy: -295.648 Base-Backbone interact. energy: -0.706 local terms energy: -286.421784 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -79.728 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -906.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.638805 (E_RNA) where: Base-Base interactions energy: -616.957 where: short stacking energy: -251.174 Base-Backbone interact. energy: -1.329 local terms energy: -288.352222 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -822.132540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.132540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.132540 (E_RNA) where: Base-Base interactions energy: -544.578 where: short stacking energy: -250.274 Base-Backbone interact. energy: -1.039 local terms energy: -276.515545 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -761.954320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.954320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.954320 (E_RNA) where: Base-Base interactions energy: -529.717 where: short stacking energy: -228.400 Base-Backbone interact. energy: -1.034 local terms energy: -231.204029 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -58.208 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -720.607102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.607102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.607102 (E_RNA) where: Base-Base interactions energy: -495.643 where: short stacking energy: -202.912 Base-Backbone interact. energy: -0.495 local terms energy: -224.468437 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -41.292 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -696.404200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.404200 (E_RNA) where: Base-Base interactions energy: -468.107 where: short stacking energy: -204.489 Base-Backbone interact. energy: 1.463 local terms energy: -229.760323 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -373.419278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.419278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.419278 (E_RNA) where: Base-Base interactions energy: -196.214 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.470 local terms energy: -176.735662 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -266.133848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.133848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.133848 (E_RNA) where: Base-Base interactions energy: -108.047 where: short stacking energy: -73.821 Base-Backbone interact. energy: -2.353 local terms energy: -155.733528 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: 1.858 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1054.913482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.913482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.913482 (E_RNA) where: Base-Base interactions energy: -749.496 where: short stacking energy: -309.693 Base-Backbone interact. energy: 1.194 local terms energy: -306.611474 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -91.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -991.706273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.706273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.706273 (E_RNA) where: Base-Base interactions energy: -692.040 where: short stacking energy: -294.098 Base-Backbone interact. energy: -2.697 local terms energy: -296.969416 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -90.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -966.097344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.097344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.097344 (E_RNA) where: Base-Base interactions energy: -677.533 where: short stacking energy: -285.250 Base-Backbone interact. energy: -2.549 local terms energy: -286.015730 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -82.815 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -911.166688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.166688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.166688 (E_RNA) where: Base-Base interactions energy: -631.347 where: short stacking energy: -263.355 Base-Backbone interact. energy: -1.384 local terms energy: -278.435612 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -75.104 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: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -798.406919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.406919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.406919 (E_RNA) where: Base-Base interactions energy: -540.819 where: short stacking energy: -242.245 Base-Backbone interact. energy: -0.519 local terms energy: -257.069003 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -772.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.606867 (E_RNA) where: Base-Base interactions energy: -513.368 where: short stacking energy: -223.112 Base-Backbone interact. energy: 0.760 local terms energy: -259.999611 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -726.527183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.527183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.527183 (E_RNA) where: Base-Base interactions energy: -493.564 where: short stacking energy: -224.804 Base-Backbone interact. energy: -1.449 local terms energy: -231.514297 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -57.815 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -694.983601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.983601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.983601 (E_RNA) where: Base-Base interactions energy: -469.198 where: short stacking energy: -200.682 Base-Backbone interact. energy: -0.273 local terms energy: -225.512848 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -41.210 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -277.495425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.495425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.495425 (E_RNA) where: Base-Base interactions energy: -122.355 where: short stacking energy: -110.683 Base-Backbone interact. energy: -1.273 local terms energy: -153.867150 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -2.226 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -361.859849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.859849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.859849 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -115.066 Base-Backbone interact. energy: -1.769 local terms energy: -151.840757 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1053.686965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.686965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.686965 (E_RNA) where: Base-Base interactions energy: -752.061 where: short stacking energy: -292.300 Base-Backbone interact. energy: -0.569 local terms energy: -301.057825 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -91.760 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -980.589906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.589906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.589906 (E_RNA) where: Base-Base interactions energy: -694.109 where: short stacking energy: -278.140 Base-Backbone interact. energy: 0.585 local terms energy: -287.065774 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -74.391 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -996.707361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.707361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.707361 (E_RNA) where: Base-Base interactions energy: -707.752 where: short stacking energy: -306.716 Base-Backbone interact. energy: 2.086 local terms energy: -291.041350 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -93.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -941.450071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.450071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.450071 (E_RNA) where: Base-Base interactions energy: -665.059 where: short stacking energy: -275.932 Base-Backbone interact. energy: -1.123 local terms energy: -275.267477 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -808.792829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.792829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.792829 (E_RNA) where: Base-Base interactions energy: -560.570 where: short stacking energy: -251.552 Base-Backbone interact. energy: -1.684 local terms energy: -246.538518 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -765.770972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.770972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.770972 (E_RNA) where: Base-Base interactions energy: -525.390 where: short stacking energy: -244.293 Base-Backbone interact. energy: -1.464 local terms energy: -238.916898 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -757.031912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.031912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.031912 (E_RNA) where: Base-Base interactions energy: -506.757 where: short stacking energy: -235.489 Base-Backbone interact. energy: -2.026 local terms energy: -248.248942 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -675.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.101625 (E_RNA) where: Base-Base interactions energy: -453.526 where: short stacking energy: -208.365 Base-Backbone interact. energy: -1.345 local terms energy: -220.229995 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -267.298318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.298318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.298318 (E_RNA) where: Base-Base interactions energy: -98.124 where: short stacking energy: -98.907 Base-Backbone interact. energy: 0.265 local terms energy: -169.439497 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -251.628622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.628622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.628622 (E_RNA) where: Base-Base interactions energy: -96.348 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.101 local terms energy: -155.179140 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1048.678861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.678861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.678861 (E_RNA) where: Base-Base interactions energy: -736.361 where: short stacking energy: -303.982 Base-Backbone interact. energy: -0.947 local terms energy: -311.371090 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -92.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -980.225008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.225008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.225008 (E_RNA) where: Base-Base interactions energy: -688.645 where: short stacking energy: -291.380 Base-Backbone interact. energy: -1.515 local terms energy: -290.064258 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -67.391 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -977.603754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.603754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.603754 (E_RNA) where: Base-Base interactions energy: -683.154 where: short stacking energy: -288.876 Base-Backbone interact. energy: 2.359 local terms energy: -296.808207 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -64.958 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -87.993 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -916.824347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.824347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.824347 (E_RNA) where: Base-Base interactions energy: -637.932 where: short stacking energy: -275.451 Base-Backbone interact. energy: -2.465 local terms energy: -276.427751 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -77.123 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: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -820.379201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.379201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.379201 (E_RNA) where: Base-Base interactions energy: -564.633 where: short stacking energy: -242.540 Base-Backbone interact. energy: -2.114 local terms energy: -253.632401 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -785.781590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.781590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.781590 (E_RNA) where: Base-Base interactions energy: -547.652 where: short stacking energy: -250.553 Base-Backbone interact. energy: -1.900 local terms energy: -236.228948 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -777.994597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.994597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.994597 (E_RNA) where: Base-Base interactions energy: -539.148 where: short stacking energy: -230.338 Base-Backbone interact. energy: -0.603 local terms energy: -238.243480 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -650.510406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.510406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.510406 (E_RNA) where: Base-Base interactions energy: -455.443 where: short stacking energy: -198.663 Base-Backbone interact. energy: -1.405 local terms energy: -193.662924 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -41.001 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: 390 Temperature: 1.300000 Total energy: -355.644128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.644128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.644128 (E_RNA) where: Base-Base interactions energy: -185.239 where: short stacking energy: -121.186 Base-Backbone interact. energy: 3.057 local terms energy: -173.461803 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -14.418 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -244.650805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.650805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.650805 (E_RNA) where: Base-Base interactions energy: -78.627 where: short stacking energy: -67.276 Base-Backbone interact. energy: 5.131 local terms energy: -171.154110 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: 3.281 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1062.934802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.934802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.934802 (E_RNA) where: Base-Base interactions energy: -751.027 where: short stacking energy: -308.423 Base-Backbone interact. energy: -0.934 local terms energy: -310.973603 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -89.399 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: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -972.621452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.621452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.621452 (E_RNA) where: Base-Base interactions energy: -686.939 where: short stacking energy: -263.418 Base-Backbone interact. energy: -0.622 local terms energy: -285.059885 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -77.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -970.895555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.895555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.895555 (E_RNA) where: Base-Base interactions energy: -681.329 where: short stacking energy: -289.648 Base-Backbone interact. energy: -1.281 local terms energy: -288.285765 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -85.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -921.143087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.143087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.143087 (E_RNA) where: Base-Base interactions energy: -636.133 where: short stacking energy: -264.899 Base-Backbone interact. energy: 1.941 local terms energy: -286.951470 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -73.384 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: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -803.636484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.636484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.636484 (E_RNA) where: Base-Base interactions energy: -560.128 where: short stacking energy: -252.168 Base-Backbone interact. energy: -0.296 local terms energy: -243.213166 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -774.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.280311 (E_RNA) where: Base-Base interactions energy: -527.368 where: short stacking energy: -224.577 Base-Backbone interact. energy: -1.816 local terms energy: -245.096160 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -56.171 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -787.599822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.599822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.599822 (E_RNA) where: Base-Base interactions energy: -557.561 where: short stacking energy: -240.176 Base-Backbone interact. energy: 1.181 local terms energy: -231.219845 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -62.586 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -634.265889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.265889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.265889 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -185.214 Base-Backbone interact. energy: -1.084 local terms energy: -200.113711 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -336.544874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.544874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.544874 (E_RNA) where: Base-Base interactions energy: -178.582 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.320 local terms energy: -157.643145 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -243.512592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.512592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.512592 (E_RNA) where: Base-Base interactions energy: -89.726 where: short stacking energy: -89.198 Base-Backbone interact. energy: 4.716 local terms energy: -158.502743 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: 2.773 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: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1068.319270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.319270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.319270 (E_RNA) where: Base-Base interactions energy: -765.264 where: short stacking energy: -317.701 Base-Backbone interact. energy: -1.556 local terms energy: -301.499362 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -92.351 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -970.415118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.415118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.415118 (E_RNA) where: Base-Base interactions energy: -685.779 where: short stacking energy: -282.612 Base-Backbone interact. energy: -0.603 local terms energy: -284.033078 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -989.272415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.272415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.272415 (E_RNA) where: Base-Base interactions energy: -700.636 where: short stacking energy: -292.722 Base-Backbone interact. energy: 2.641 local terms energy: -291.277475 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -93.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -921.124164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.124164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.124164 (E_RNA) where: Base-Base interactions energy: -659.248 where: short stacking energy: -287.769 Base-Backbone interact. energy: -0.674 local terms energy: -261.202513 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -81.280 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -797.773503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.773503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.773503 (E_RNA) where: Base-Base interactions energy: -557.306 where: short stacking energy: -242.120 Base-Backbone interact. energy: -1.271 local terms energy: -239.196960 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -32.230 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -763.098091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.098091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.098091 (E_RNA) where: Base-Base interactions energy: -532.290 where: short stacking energy: -243.415 Base-Backbone interact. energy: -0.575 local terms energy: -230.233078 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -58.647 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -771.513863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.513863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.513863 (E_RNA) where: Base-Base interactions energy: -513.695 where: short stacking energy: -221.765 Base-Backbone interact. energy: 2.986 local terms energy: -260.805178 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -613.367753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367753 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -188.914 Base-Backbone interact. energy: -2.122 local terms energy: -220.480516 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -365.548561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.548561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.548561 (E_RNA) where: Base-Base interactions energy: -187.857 where: short stacking energy: -129.400 Base-Backbone interact. energy: -0.526 local terms energy: -177.164696 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -301.604004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.604004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.604004 (E_RNA) where: Base-Base interactions energy: -146.931 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.773 local terms energy: -153.899334 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: 4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1064.357802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.357802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.357802 (E_RNA) where: Base-Base interactions energy: -757.098 where: short stacking energy: -324.911 Base-Backbone interact. energy: -1.959 local terms energy: -305.300139 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -94.168 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: 393 Temperature: 0.950000 Total energy: -1002.916863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.916863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.916863 (E_RNA) where: Base-Base interactions energy: -692.615 where: short stacking energy: -293.988 Base-Backbone interact. energy: 0.555 local terms energy: -310.857610 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -90.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -951.314025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.314025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.314025 (E_RNA) where: Base-Base interactions energy: -657.504 where: short stacking energy: -288.167 Base-Backbone interact. energy: -0.788 local terms energy: -293.022599 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -83.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -910.905866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.905866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.905866 (E_RNA) where: Base-Base interactions energy: -619.674 where: short stacking energy: -276.316 Base-Backbone interact. energy: 0.318 local terms energy: -291.549536 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -81.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -808.923367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.923367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.923367 (E_RNA) where: Base-Base interactions energy: -558.098 where: short stacking energy: -244.378 Base-Backbone interact. energy: -1.341 local terms energy: -249.484263 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -774.728399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.728399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.728399 (E_RNA) where: Base-Base interactions energy: -518.976 where: short stacking energy: -229.935 Base-Backbone interact. energy: -1.869 local terms energy: -253.883638 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -764.677709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.677709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.677709 (E_RNA) where: Base-Base interactions energy: -529.547 where: short stacking energy: -242.162 Base-Backbone interact. energy: -0.337 local terms energy: -234.794245 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -649.278849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.278849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.278849 (E_RNA) where: Base-Base interactions energy: -450.540 where: short stacking energy: -200.461 Base-Backbone interact. energy: 3.422 local terms energy: -202.161167 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -337.046286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046286 (E_RNA) where: Base-Base interactions energy: -180.119 where: short stacking energy: -107.032 Base-Backbone interact. energy: -2.094 local terms energy: -154.832484 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -307.641214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.641214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.641214 (E_RNA) where: Base-Base interactions energy: -139.188 where: short stacking energy: -98.987 Base-Backbone interact. energy: 5.454 local terms energy: -173.907662 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: 1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1050.397970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.397970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.397970 (E_RNA) where: Base-Base interactions energy: -745.615 where: short stacking energy: -315.822 Base-Backbone interact. energy: -0.239 local terms energy: -304.544062 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -94.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -995.214974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.214974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.214974 (E_RNA) where: Base-Base interactions energy: -695.682 where: short stacking energy: -298.399 Base-Backbone interact. energy: -1.505 local terms energy: -298.028229 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -88.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -959.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.372944 (E_RNA) where: Base-Base interactions energy: -672.461 where: short stacking energy: -276.992 Base-Backbone interact. energy: -0.497 local terms energy: -286.414412 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -86.657 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -934.307002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.307002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.307002 (E_RNA) where: Base-Base interactions energy: -650.254 where: short stacking energy: -281.357 Base-Backbone interact. energy: -0.647 local terms energy: -283.405442 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -82.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -813.230686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.230686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.230686 (E_RNA) where: Base-Base interactions energy: -542.433 where: short stacking energy: -252.280 Base-Backbone interact. energy: -0.512 local terms energy: -270.286012 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -63.891 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -804.162416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.162416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.162416 (E_RNA) where: Base-Base interactions energy: -554.405 where: short stacking energy: -242.896 Base-Backbone interact. energy: 0.784 local terms energy: -250.541379 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -749.811838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.811838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.811838 (E_RNA) where: Base-Base interactions energy: -516.907 where: short stacking energy: -219.448 Base-Backbone interact. energy: -0.993 local terms energy: -231.911527 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -648.571203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.571203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.571203 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -189.118 Base-Backbone interact. energy: -1.434 local terms energy: -223.099672 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -295.092286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.092286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.092286 (E_RNA) where: Base-Base interactions energy: -119.625 where: short stacking energy: -88.700 Base-Backbone interact. energy: -1.894 local terms energy: -173.573475 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -245.882593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.882593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.882593 (E_RNA) where: Base-Base interactions energy: -74.103 where: short stacking energy: -71.451 Base-Backbone interact. energy: 0.076 local terms energy: -171.855215 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: 7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1054.894422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.894422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.894422 (E_RNA) where: Base-Base interactions energy: -750.468 where: short stacking energy: -315.409 Base-Backbone interact. energy: -0.400 local terms energy: -304.025996 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -90.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -998.364062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.364062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.364062 (E_RNA) where: Base-Base interactions energy: -698.162 where: short stacking energy: -293.187 Base-Backbone interact. energy: 0.213 local terms energy: -300.414680 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -89.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -980.478469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.478469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.478469 (E_RNA) where: Base-Base interactions energy: -696.324 where: short stacking energy: -302.985 Base-Backbone interact. energy: 0.568 local terms energy: -284.721976 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -88.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -916.895345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.895345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.895345 (E_RNA) where: Base-Base interactions energy: -630.920 where: short stacking energy: -280.669 Base-Backbone interact. energy: -1.606 local terms energy: -284.369462 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -77.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -789.956778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.956778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.956778 (E_RNA) where: Base-Base interactions energy: -527.879 where: short stacking energy: -230.606 Base-Backbone interact. energy: -0.682 local terms energy: -261.396286 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -792.628724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.628724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.628724 (E_RNA) where: Base-Base interactions energy: -532.891 where: short stacking energy: -217.089 Base-Backbone interact. energy: -2.514 local terms energy: -257.223974 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -60.701 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -764.203988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.203988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.203988 (E_RNA) where: Base-Base interactions energy: -519.052 where: short stacking energy: -246.211 Base-Backbone interact. energy: 1.236 local terms energy: -246.387665 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -645.241010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.241010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.241010 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -195.911 Base-Backbone interact. energy: -0.083 local terms energy: -201.324186 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -23.611 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -305.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.929725 (E_RNA) where: Base-Base interactions energy: -152.727 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.384 local terms energy: -152.818200 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -242.342158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.342158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.342158 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.659 local terms energy: -153.248411 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1067.356970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.356970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.356970 (E_RNA) where: Base-Base interactions energy: -743.270 where: short stacking energy: -317.273 Base-Backbone interact. energy: -0.834 local terms energy: -323.252595 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -94.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -995.429654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.429654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.429654 (E_RNA) where: Base-Base interactions energy: -696.555 where: short stacking energy: -301.156 Base-Backbone interact. energy: -3.176 local terms energy: -295.699136 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -980.418100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.418100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.418100 (E_RNA) where: Base-Base interactions energy: -670.568 where: short stacking energy: -287.283 Base-Backbone interact. energy: -0.092 local terms energy: -309.758065 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -78.950 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -926.997407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.997407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.997407 (E_RNA) where: Base-Base interactions energy: -636.086 where: short stacking energy: -265.307 Base-Backbone interact. energy: -2.523 local terms energy: -288.387786 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -795.720683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.720683 (E_RNA) where: Base-Base interactions energy: -529.410 where: short stacking energy: -242.812 Base-Backbone interact. energy: -0.152 local terms energy: -266.158741 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -813.642455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.642455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.642455 (E_RNA) where: Base-Base interactions energy: -567.764 where: short stacking energy: -236.389 Base-Backbone interact. energy: -0.421 local terms energy: -245.458197 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -72.737 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -745.689039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.689039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.689039 (E_RNA) where: Base-Base interactions energy: -510.130 where: short stacking energy: -223.825 Base-Backbone interact. energy: 0.764 local terms energy: -236.323515 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -655.185197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.185197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.185197 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -193.840 Base-Backbone interact. energy: -0.324 local terms energy: -226.586770 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -271.646663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.646663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.646663 (E_RNA) where: Base-Base interactions energy: -104.676 where: short stacking energy: -104.886 Base-Backbone interact. energy: 0.344 local terms energy: -167.315127 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -28.821 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -259.317545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.317545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.317545 (E_RNA) where: Base-Base interactions energy: -110.228 where: short stacking energy: -83.043 Base-Backbone interact. energy: -1.542 local terms energy: -147.548205 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1057.235411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.235411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.235411 (E_RNA) where: Base-Base interactions energy: -754.471 where: short stacking energy: -323.496 Base-Backbone interact. energy: 1.698 local terms energy: -304.461951 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -92.686 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1000.752138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.752138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.752138 (E_RNA) where: Base-Base interactions energy: -703.403 where: short stacking energy: -298.728 Base-Backbone interact. energy: -0.858 local terms energy: -296.491271 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -85.973 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -988.656939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.656939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.656939 (E_RNA) where: Base-Base interactions energy: -694.358 where: short stacking energy: -304.411 Base-Backbone interact. energy: 0.148 local terms energy: -294.447332 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -66.304 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -91.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -901.540273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.540273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.540273 (E_RNA) where: Base-Base interactions energy: -621.188 where: short stacking energy: -280.875 Base-Backbone interact. energy: -3.201 local terms energy: -277.151625 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -80.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -820.636577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.636577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.636577 (E_RNA) where: Base-Base interactions energy: -548.004 where: short stacking energy: -255.489 Base-Backbone interact. energy: 0.543 local terms energy: -273.175515 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -801.817345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.817345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.817345 (E_RNA) where: Base-Base interactions energy: -552.963 where: short stacking energy: -246.098 Base-Backbone interact. energy: -1.226 local terms energy: -247.627877 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -57.245 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -713.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.755205 (E_RNA) where: Base-Base interactions energy: -490.230 where: short stacking energy: -203.736 Base-Backbone interact. energy: -1.366 local terms energy: -222.159284 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -644.146380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.146380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.146380 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -187.221 Base-Backbone interact. energy: -1.021 local terms energy: -197.004331 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -40.904 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -257.630904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.630904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.630904 (E_RNA) where: Base-Base interactions energy: -114.534 where: short stacking energy: -93.288 Base-Backbone interact. energy: 3.727 local terms energy: -146.824155 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.681 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -239.158844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.158844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.158844 (E_RNA) where: Base-Base interactions energy: -81.225 where: short stacking energy: -72.228 Base-Backbone interact. energy: 3.606 local terms energy: -161.540392 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: 2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1063.759952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.759952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.759952 (E_RNA) where: Base-Base interactions energy: -750.940 where: short stacking energy: -305.421 Base-Backbone interact. energy: 0.513 local terms energy: -313.333344 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -93.291 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -995.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.894204 (E_RNA) where: Base-Base interactions energy: -700.517 where: short stacking energy: -297.919 Base-Backbone interact. energy: -0.691 local terms energy: -294.686138 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -88.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -953.895165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.895165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.895165 (E_RNA) where: Base-Base interactions energy: -674.158 where: short stacking energy: -298.582 Base-Backbone interact. energy: -1.594 local terms energy: -278.143007 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -89.812 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -871.442629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.442629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.442629 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -253.478 Base-Backbone interact. energy: -1.997 local terms energy: -268.596158 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -71.328 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -822.159337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.159337 (E_RNA) where: Base-Base interactions energy: -563.530 where: short stacking energy: -277.390 Base-Backbone interact. energy: -1.553 local terms energy: -257.077024 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -68.894 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -761.492984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.492984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.492984 (E_RNA) where: Base-Base interactions energy: -505.271 where: short stacking energy: -219.673 Base-Backbone interact. energy: 1.162 local terms energy: -257.383813 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -56.973 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -716.041601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.041601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.041601 (E_RNA) where: Base-Base interactions energy: -487.152 where: short stacking energy: -193.277 Base-Backbone interact. energy: -1.064 local terms energy: -227.826087 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -55.072 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -639.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.772122 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -171.837 Base-Backbone interact. energy: -1.132 local terms energy: -226.310260 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -280.405178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.405178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405178 (E_RNA) where: Base-Base interactions energy: -109.896 where: short stacking energy: -110.340 Base-Backbone interact. energy: 2.406 local terms energy: -172.915677 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -10.528 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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -307.936176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.936176 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.258 local terms energy: -181.743656 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -10.876 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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1076.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.389122 (E_RNA) where: Base-Base interactions energy: -760.518 where: short stacking energy: -324.790 Base-Backbone interact. energy: -0.544 local terms energy: -315.327202 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -96.279 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -996.077267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.077267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.077267 (E_RNA) where: Base-Base interactions energy: -694.999 where: short stacking energy: -304.074 Base-Backbone interact. energy: -0.855 local terms energy: -300.223214 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -974.038490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.038490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.038490 (E_RNA) where: Base-Base interactions energy: -694.837 where: short stacking energy: -293.585 Base-Backbone interact. energy: -3.041 local terms energy: -276.160546 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -85.501 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: 399 Temperature: 1.050000 Total energy: -883.240574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.240574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.240574 (E_RNA) where: Base-Base interactions energy: -619.870 where: short stacking energy: -268.187 Base-Backbone interact. energy: -0.404 local terms energy: -262.966690 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -68.606 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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -804.116330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.116330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.116330 (E_RNA) where: Base-Base interactions energy: -549.239 where: short stacking energy: -257.998 Base-Backbone interact. energy: -0.053 local terms energy: -254.824681 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -721.572731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.572731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.572731 (E_RNA) where: Base-Base interactions energy: -500.367 where: short stacking energy: -203.810 Base-Backbone interact. energy: -1.878 local terms energy: -219.327460 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -739.753789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.753789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.753789 (E_RNA) where: Base-Base interactions energy: -511.730 where: short stacking energy: -226.990 Base-Backbone interact. energy: -1.647 local terms energy: -226.375951 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -57.523 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -609.806247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.806247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806247 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -167.326 Base-Backbone interact. energy: 0.776 local terms energy: -196.886219 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -291.140971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.140971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.140971 (E_RNA) where: Base-Base interactions energy: -129.806 where: short stacking energy: -84.737 Base-Backbone interact. energy: 0.867 local terms energy: -162.201818 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: 7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -308.805101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.805101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805101 (E_RNA) where: Base-Base interactions energy: -148.704 where: short stacking energy: -98.790 Base-Backbone interact. energy: 2.150 local terms energy: -162.250789 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1068.118352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.118352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.118352 (E_RNA) where: Base-Base interactions energy: -745.464 where: short stacking energy: -310.263 Base-Backbone interact. energy: 0.840 local terms energy: -323.494517 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -95.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -993.669006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.669006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.669006 (E_RNA) where: Base-Base interactions energy: -701.160 where: short stacking energy: -287.940 Base-Backbone interact. energy: -0.713 local terms energy: -291.796164 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -92.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -991.375677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.375677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.375677 (E_RNA) where: Base-Base interactions energy: -687.248 where: short stacking energy: -292.687 Base-Backbone interact. energy: -1.498 local terms energy: -302.629476 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -90.185 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -897.750940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.750940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.750940 (E_RNA) where: Base-Base interactions energy: -630.637 where: short stacking energy: -250.900 Base-Backbone interact. energy: -0.338 local terms energy: -266.776116 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -76.061 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: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -824.465990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.465990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.465990 (E_RNA) where: Base-Base interactions energy: -551.518 where: short stacking energy: -253.711 Base-Backbone interact. energy: -0.807 local terms energy: -272.140251 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -733.226514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.226514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.226514 (E_RNA) where: Base-Base interactions energy: -500.469 where: short stacking energy: -216.205 Base-Backbone interact. energy: 1.584 local terms energy: -234.341670 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -60.363 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -730.554308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.554308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.554308 (E_RNA) where: Base-Base interactions energy: -495.986 where: short stacking energy: -206.819 Base-Backbone interact. energy: -1.363 local terms energy: -233.205272 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -56.385 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -642.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.038836 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -182.933 Base-Backbone interact. energy: 1.694 local terms energy: -222.287840 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -335.087096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.087096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.087096 (E_RNA) where: Base-Base interactions energy: -161.708 where: short stacking energy: -97.850 Base-Backbone interact. energy: -1.310 local terms energy: -172.069175 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -22.642 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -278.319965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.319965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.319965 (E_RNA) where: Base-Base interactions energy: -122.969 where: short stacking energy: -80.688 Base-Backbone interact. energy: 1.323 local terms energy: -156.674353 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -34.999 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1061.349670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.349670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.349670 (E_RNA) where: Base-Base interactions energy: -749.198 where: short stacking energy: -308.883 Base-Backbone interact. energy: 0.222 local terms energy: -312.373747 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -93.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1007.333840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.333840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.333840 (E_RNA) where: Base-Base interactions energy: -701.123 where: short stacking energy: -313.191 Base-Backbone interact. energy: -0.652 local terms energy: -305.558562 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -65.523 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -96.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -976.267915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.267915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.267915 (E_RNA) where: Base-Base interactions energy: -668.460 where: short stacking energy: -280.023 Base-Backbone interact. energy: -1.181 local terms energy: -306.627029 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -88.034 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -880.498455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.498455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.498455 (E_RNA) where: Base-Base interactions energy: -627.571 where: short stacking energy: -262.848 Base-Backbone interact. energy: -0.085 local terms energy: -252.842564 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -70.527 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: 401 Temperature: 1.100000 Total energy: -831.148246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.148246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.148246 (E_RNA) where: Base-Base interactions energy: -577.898 where: short stacking energy: -268.752 Base-Backbone interact. energy: 3.449 local terms energy: -256.698629 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -66.286 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -742.319882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.319882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.319882 (E_RNA) where: Base-Base interactions energy: -496.278 where: short stacking energy: -219.692 Base-Backbone interact. energy: -0.377 local terms energy: -245.664915 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -729.216481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.216481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.216481 (E_RNA) where: Base-Base interactions energy: -510.409 where: short stacking energy: -227.435 Base-Backbone interact. energy: -0.898 local terms energy: -217.909975 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -47.448 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -674.634626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.634626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.634626 (E_RNA) where: Base-Base interactions energy: -472.032 where: short stacking energy: -190.714 Base-Backbone interact. energy: -1.873 local terms energy: -200.729568 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -340.873350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873350 (E_RNA) where: Base-Base interactions energy: -170.664 where: short stacking energy: -113.004 Base-Backbone interact. energy: -2.584 local terms energy: -167.625295 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -265.972760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.972760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.972760 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -85.602 Base-Backbone interact. energy: 1.745 local terms energy: -163.955468 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1072.794573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.794573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.794573 (E_RNA) where: Base-Base interactions energy: -766.743 where: short stacking energy: -304.565 Base-Backbone interact. energy: -1.469 local terms energy: -304.582318 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -85.080 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1011.035581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.035581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.035581 (E_RNA) where: Base-Base interactions energy: -718.521 where: short stacking energy: -304.046 Base-Backbone interact. energy: -0.433 local terms energy: -292.080792 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -90.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -994.713672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.713672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.713672 (E_RNA) where: Base-Base interactions energy: -689.937 where: short stacking energy: -295.614 Base-Backbone interact. energy: -2.456 local terms energy: -302.320604 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -85.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -874.968610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.968610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.968610 (E_RNA) where: Base-Base interactions energy: -600.114 where: short stacking energy: -256.168 Base-Backbone interact. energy: -2.003 local terms energy: -272.850810 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -69.158 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -789.513956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.513956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.513956 (E_RNA) where: Base-Base interactions energy: -522.159 where: short stacking energy: -236.496 Base-Backbone interact. energy: 0.264 local terms energy: -267.618822 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -740.677709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.677709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.677709 (E_RNA) where: Base-Base interactions energy: -512.019 where: short stacking energy: -216.091 Base-Backbone interact. energy: -1.233 local terms energy: -227.425841 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -752.172899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.172899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.172899 (E_RNA) where: Base-Base interactions energy: -523.616 where: short stacking energy: -231.702 Base-Backbone interact. energy: -0.174 local terms energy: -228.383448 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -61.378 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -700.633659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.633659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.633659 (E_RNA) where: Base-Base interactions energy: -471.450 where: short stacking energy: -199.799 Base-Backbone interact. energy: -0.991 local terms energy: -228.193071 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -39.054 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -405.671453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.671453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.671453 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -132.061 Base-Backbone interact. energy: -1.963 local terms energy: -168.549180 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -250.942340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.942340 (E_RNA) where: Base-Base interactions energy: -106.597 where: short stacking energy: -88.028 Base-Backbone interact. energy: 0.297 local terms energy: -144.642324 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -12.552 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1070.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.653047 (E_RNA) where: Base-Base interactions energy: -764.560 where: short stacking energy: -308.485 Base-Backbone interact. energy: -0.291 local terms energy: -305.801278 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -92.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1008.345294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.345294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.345294 (E_RNA) where: Base-Base interactions energy: -713.331 where: short stacking energy: -298.291 Base-Backbone interact. energy: -0.531 local terms energy: -294.483537 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -90.011 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -968.509690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.509690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.509690 (E_RNA) where: Base-Base interactions energy: -672.969 where: short stacking energy: -282.734 Base-Backbone interact. energy: -3.623 local terms energy: -291.917582 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -85.840 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -872.683356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.683356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.683356 (E_RNA) where: Base-Base interactions energy: -595.766 where: short stacking energy: -252.227 Base-Backbone interact. energy: -1.296 local terms energy: -275.621195 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -781.251754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.251754 (E_RNA) where: Base-Base interactions energy: -526.158 where: short stacking energy: -234.567 Base-Backbone interact. energy: 0.376 local terms energy: -255.470369 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -53.755 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -772.903612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.903612 (E_RNA) where: Base-Base interactions energy: -549.689 where: short stacking energy: -223.931 Base-Backbone interact. energy: 0.555 local terms energy: -223.770283 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -724.915381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.915381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.915381 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -213.135 Base-Backbone interact. energy: -1.597 local terms energy: -233.503981 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -54.182 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: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -654.679884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.679884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.679884 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -193.390 Base-Backbone interact. energy: 1.482 local terms energy: -207.225723 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -418.346280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.346280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346280 (E_RNA) where: Base-Base interactions energy: -247.070 where: short stacking energy: -140.287 Base-Backbone interact. energy: -1.688 local terms energy: -169.588850 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -13.327 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: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -258.318582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.318582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.318582 (E_RNA) where: Base-Base interactions energy: -127.212 where: short stacking energy: -93.501 Base-Backbone interact. energy: 0.423 local terms energy: -131.529909 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1071.547622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.547622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.547622 (E_RNA) where: Base-Base interactions energy: -777.531 where: short stacking energy: -322.398 Base-Backbone interact. energy: -1.688 local terms energy: -292.328547 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -982.563532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.563532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.563532 (E_RNA) where: Base-Base interactions energy: -672.030 where: short stacking energy: -291.736 Base-Backbone interact. energy: -3.116 local terms energy: -307.417805 where: bonds (distance) C4'-P energy: -58.018 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -86.295 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -955.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.060804 (E_RNA) where: Base-Base interactions energy: -665.833 where: short stacking energy: -294.696 Base-Backbone interact. energy: -1.007 local terms energy: -288.220735 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -85.330 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -867.836157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.836157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.836157 (E_RNA) where: Base-Base interactions energy: -600.973 where: short stacking energy: -242.100 Base-Backbone interact. energy: -2.499 local terms energy: -264.364049 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -70.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -826.921710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.921710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.921710 (E_RNA) where: Base-Base interactions energy: -574.245 where: short stacking energy: -237.241 Base-Backbone interact. energy: -1.392 local terms energy: -251.284553 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -782.739065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.739065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.739065 (E_RNA) where: Base-Base interactions energy: -544.738 where: short stacking energy: -263.357 Base-Backbone interact. energy: 0.391 local terms energy: -238.392699 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -753.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.590117 (E_RNA) where: Base-Base interactions energy: -495.757 where: short stacking energy: -208.018 Base-Backbone interact. energy: 1.642 local terms energy: -259.474312 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -59.467 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -682.791005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.791005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.791005 (E_RNA) where: Base-Base interactions energy: -457.794 where: short stacking energy: -180.402 Base-Backbone interact. energy: 0.774 local terms energy: -225.770991 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -258.417918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.417918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.417918 (E_RNA) where: Base-Base interactions energy: -101.414 where: short stacking energy: -89.569 Base-Backbone interact. energy: -1.314 local terms energy: -155.689930 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: 5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -346.613890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.613890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.613890 (E_RNA) where: Base-Base interactions energy: -170.795 where: short stacking energy: -107.378 Base-Backbone interact. energy: -2.534 local terms energy: -173.284461 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1060.335607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.335607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.335607 (E_RNA) where: Base-Base interactions energy: -750.570 where: short stacking energy: -322.330 Base-Backbone interact. energy: -2.082 local terms energy: -307.683548 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -92.774 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: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -983.389444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.389444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.389444 (E_RNA) where: Base-Base interactions energy: -686.024 where: short stacking energy: -300.181 Base-Backbone interact. energy: -0.178 local terms energy: -297.187469 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -86.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -975.437749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.437749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.437749 (E_RNA) where: Base-Base interactions energy: -681.221 where: short stacking energy: -292.391 Base-Backbone interact. energy: -1.698 local terms energy: -292.519666 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -89.651 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -871.628127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.628127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.628127 (E_RNA) where: Base-Base interactions energy: -607.899 where: short stacking energy: -267.280 Base-Backbone interact. energy: -0.749 local terms energy: -262.979761 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -820.783018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.783018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.783018 (E_RNA) where: Base-Base interactions energy: -563.768 where: short stacking energy: -235.536 Base-Backbone interact. energy: -0.299 local terms energy: -256.715986 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -70.653 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -779.354525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.354525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.354525 (E_RNA) where: Base-Base interactions energy: -540.338 where: short stacking energy: -244.652 Base-Backbone interact. energy: -0.571 local terms energy: -238.445243 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -791.219385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.219385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.219385 (E_RNA) where: Base-Base interactions energy: -568.164 where: short stacking energy: -229.892 Base-Backbone interact. energy: -0.957 local terms energy: -222.098391 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -718.732427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.732427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.732427 (E_RNA) where: Base-Base interactions energy: -480.439 where: short stacking energy: -212.888 Base-Backbone interact. energy: 0.096 local terms energy: -238.390192 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -240.932992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.932992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.932992 (E_RNA) where: Base-Base interactions energy: -78.345 where: short stacking energy: -64.338 Base-Backbone interact. energy: 1.257 local terms energy: -163.844962 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: 3.194 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -257.507327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.507327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.507327 (E_RNA) where: Base-Base interactions energy: -114.923 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.846 local terms energy: -141.738261 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: 4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1046.401279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.401279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.401279 (E_RNA) where: Base-Base interactions energy: -723.849 where: short stacking energy: -301.326 Base-Backbone interact. energy: -2.322 local terms energy: -320.229913 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -67.472 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -94.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -996.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.113840 (E_RNA) where: Base-Base interactions energy: -690.236 where: short stacking energy: -305.148 Base-Backbone interact. energy: -1.312 local terms energy: -304.565469 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -948.852237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.852237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.852237 (E_RNA) where: Base-Base interactions energy: -652.124 where: short stacking energy: -280.903 Base-Backbone interact. energy: -0.997 local terms energy: -295.730821 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -86.392 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -895.173268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.173268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.173268 (E_RNA) where: Base-Base interactions energy: -633.853 where: short stacking energy: -267.379 Base-Backbone interact. energy: -2.146 local terms energy: -259.174529 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -811.482301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.482301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.482301 (E_RNA) where: Base-Base interactions energy: -580.308 where: short stacking energy: -237.890 Base-Backbone interact. energy: 2.704 local terms energy: -233.877659 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -786.114987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.114987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.114987 (E_RNA) where: Base-Base interactions energy: -529.923 where: short stacking energy: -231.874 Base-Backbone interact. energy: -0.555 local terms energy: -255.637248 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -66.738 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -741.817737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.817737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.817737 (E_RNA) where: Base-Base interactions energy: -518.770 where: short stacking energy: -203.879 Base-Backbone interact. energy: -1.415 local terms energy: -221.632631 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -692.352147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.352147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.352147 (E_RNA) where: Base-Base interactions energy: -474.439 where: short stacking energy: -196.144 Base-Backbone interact. energy: -0.242 local terms energy: -217.671394 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -288.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.193868 (E_RNA) where: Base-Base interactions energy: -121.411 where: short stacking energy: -106.553 Base-Backbone interact. energy: 0.013 local terms energy: -166.796218 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -268.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.390828 (E_RNA) where: Base-Base interactions energy: -113.042 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.156 local terms energy: -155.192363 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: 2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1070.275731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.275731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.275731 (E_RNA) where: Base-Base interactions energy: -761.854 where: short stacking energy: -320.243 Base-Backbone interact. energy: 0.070 local terms energy: -308.492349 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -94.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -995.050932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.050932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.050932 (E_RNA) where: Base-Base interactions energy: -698.324 where: short stacking energy: -305.179 Base-Backbone interact. energy: -0.827 local terms energy: -295.899322 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -90.242 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -972.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.461225 (E_RNA) where: Base-Base interactions energy: -676.445 where: short stacking energy: -297.634 Base-Backbone interact. energy: 0.072 local terms energy: -296.088380 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -89.649 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -897.805092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.805092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.805092 (E_RNA) where: Base-Base interactions energy: -614.196 where: short stacking energy: -257.660 Base-Backbone interact. energy: -1.613 local terms energy: -281.996094 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -815.139755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.139755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.139755 (E_RNA) where: Base-Base interactions energy: -557.179 where: short stacking energy: -235.266 Base-Backbone interact. energy: -1.826 local terms energy: -256.134934 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -780.582724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.582724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.582724 (E_RNA) where: Base-Base interactions energy: -521.400 where: short stacking energy: -244.715 Base-Backbone interact. energy: -1.070 local terms energy: -258.113121 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -717.961659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.961659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.961659 (E_RNA) where: Base-Base interactions energy: -501.461 where: short stacking energy: -218.673 Base-Backbone interact. energy: -0.319 local terms energy: -216.182464 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -681.850526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.850526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.850526 (E_RNA) where: Base-Base interactions energy: -462.400 where: short stacking energy: -195.392 Base-Backbone interact. energy: -0.978 local terms energy: -218.472455 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -24.834 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -266.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968553 (E_RNA) where: Base-Base interactions energy: -89.714 where: short stacking energy: -86.566 Base-Backbone interact. energy: 0.163 local terms energy: -177.417147 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -259.998385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.998385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.998385 (E_RNA) where: Base-Base interactions energy: -114.973 where: short stacking energy: -93.753 Base-Backbone interact. energy: 3.638 local terms energy: -148.663725 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1064.192168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.192168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.192168 (E_RNA) where: Base-Base interactions energy: -750.307 where: short stacking energy: -327.097 Base-Backbone interact. energy: -2.777 local terms energy: -311.107817 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -91.792 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -997.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.587365 (E_RNA) where: Base-Base interactions energy: -691.056 where: short stacking energy: -302.541 Base-Backbone interact. energy: -0.386 local terms energy: -306.145701 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -91.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -970.117907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.117907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.117907 (E_RNA) where: Base-Base interactions energy: -671.697 where: short stacking energy: -307.913 Base-Backbone interact. energy: -1.024 local terms energy: -297.396577 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -90.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -892.888926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.888926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.888926 (E_RNA) where: Base-Base interactions energy: -634.499 where: short stacking energy: -249.776 Base-Backbone interact. energy: -0.986 local terms energy: -257.404408 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -823.946179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.946179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.946179 (E_RNA) where: Base-Base interactions energy: -578.545 where: short stacking energy: -240.470 Base-Backbone interact. energy: -0.427 local terms energy: -244.974366 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -772.054944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.054944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.054944 (E_RNA) where: Base-Base interactions energy: -524.095 where: short stacking energy: -243.714 Base-Backbone interact. energy: -0.988 local terms energy: -246.972818 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -767.319693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.319693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.319693 (E_RNA) where: Base-Base interactions energy: -539.817 where: short stacking energy: -241.956 Base-Backbone interact. energy: 0.658 local terms energy: -228.160272 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -571.924787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.924787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924787 (E_RNA) where: Base-Base interactions energy: -366.054 where: short stacking energy: -172.714 Base-Backbone interact. energy: -1.808 local terms energy: -204.063413 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -35.615 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -273.032262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.032262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.032262 (E_RNA) where: Base-Base interactions energy: -110.834 where: short stacking energy: -91.879 Base-Backbone interact. energy: -0.101 local terms energy: -162.097279 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -8.839 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -254.210715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.210715 (E_RNA) where: Base-Base interactions energy: -91.719 where: short stacking energy: -81.269 Base-Backbone interact. energy: -1.525 local terms energy: -160.966417 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: 1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1068.909635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.909635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.909635 (E_RNA) where: Base-Base interactions energy: -754.921 where: short stacking energy: -308.352 Base-Backbone interact. energy: -0.356 local terms energy: -313.632973 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -93.745 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -984.355605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.355605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.355605 (E_RNA) where: Base-Base interactions energy: -691.719 where: short stacking energy: -307.470 Base-Backbone interact. energy: -1.096 local terms energy: -291.541019 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -90.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -985.604894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.604894 (E_RNA) where: Base-Base interactions energy: -693.497 where: short stacking energy: -308.590 Base-Backbone interact. energy: -1.415 local terms energy: -290.693164 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -93.549 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -909.721434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.721434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.721434 (E_RNA) where: Base-Base interactions energy: -638.734 where: short stacking energy: -258.147 Base-Backbone interact. energy: -3.745 local terms energy: -267.242485 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -73.125 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -828.594471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.594471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.594471 (E_RNA) where: Base-Base interactions energy: -562.136 where: short stacking energy: -245.679 Base-Backbone interact. energy: -0.650 local terms energy: -265.807983 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -782.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.297045 (E_RNA) where: Base-Base interactions energy: -549.295 where: short stacking energy: -247.237 Base-Backbone interact. energy: -1.748 local terms energy: -231.253597 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -746.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.560129 (E_RNA) where: Base-Base interactions energy: -510.390 where: short stacking energy: -216.579 Base-Backbone interact. energy: -0.737 local terms energy: -235.433407 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -57.324 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -571.995896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.995896 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -152.766 Base-Backbone interact. energy: -1.552 local terms energy: -201.076892 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -260.447803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.447803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.447803 (E_RNA) where: Base-Base interactions energy: -102.452 where: short stacking energy: -81.589 Base-Backbone interact. energy: 0.873 local terms energy: -158.868740 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: 16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -282.020591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.020591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.020591 (E_RNA) where: Base-Base interactions energy: -113.984 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.222 local terms energy: -167.814178 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1058.878114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.878114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.878114 (E_RNA) where: Base-Base interactions energy: -742.903 where: short stacking energy: -292.360 Base-Backbone interact. energy: -0.830 local terms energy: -315.145150 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -94.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -994.106434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.106434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.106434 (E_RNA) where: Base-Base interactions energy: -695.685 where: short stacking energy: -300.161 Base-Backbone interact. energy: -1.680 local terms energy: -296.741702 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -90.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -981.350155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.350155 (E_RNA) where: Base-Base interactions energy: -686.960 where: short stacking energy: -308.455 Base-Backbone interact. energy: -2.144 local terms energy: -292.245899 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -91.941 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -919.980233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.980233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.980233 (E_RNA) where: Base-Base interactions energy: -649.542 where: short stacking energy: -281.424 Base-Backbone interact. energy: -1.915 local terms energy: -268.523571 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -74.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -828.919058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.919058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.919058 (E_RNA) where: Base-Base interactions energy: -566.370 where: short stacking energy: -234.838 Base-Backbone interact. energy: 1.175 local terms energy: -263.724108 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -768.901657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.901657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.901657 (E_RNA) where: Base-Base interactions energy: -514.902 where: short stacking energy: -219.185 Base-Backbone interact. energy: -0.683 local terms energy: -253.316649 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -70.833 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -710.965365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.965365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.965365 (E_RNA) where: Base-Base interactions energy: -481.482 where: short stacking energy: -195.671 Base-Backbone interact. energy: 1.723 local terms energy: -231.206545 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -26.183 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -586.045132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045132 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -156.428 Base-Backbone interact. energy: 0.361 local terms energy: -199.171157 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -277.804133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.804133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.804133 (E_RNA) where: Base-Base interactions energy: -113.272 where: short stacking energy: -87.580 Base-Backbone interact. energy: 1.065 local terms energy: -165.597046 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -244.077510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.077510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.077510 (E_RNA) where: Base-Base interactions energy: -65.677 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.480 local terms energy: -177.920504 where: bonds (distance) C4'-P energy: -62.442 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: 8.249 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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1079.045868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.045868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.045868 (E_RNA) where: Base-Base interactions energy: -766.188 where: short stacking energy: -326.454 Base-Backbone interact. energy: -1.036 local terms energy: -311.822289 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -90.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1001.905065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.905065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.905065 (E_RNA) where: Base-Base interactions energy: -709.754 where: short stacking energy: -292.657 Base-Backbone interact. energy: -1.952 local terms energy: -290.199902 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -86.705 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -962.289307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.289307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.289307 (E_RNA) where: Base-Base interactions energy: -672.356 where: short stacking energy: -291.857 Base-Backbone interact. energy: -2.097 local terms energy: -287.836222 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -895.738146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.738146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.738146 (E_RNA) where: Base-Base interactions energy: -614.119 where: short stacking energy: -266.282 Base-Backbone interact. energy: -0.223 local terms energy: -281.396032 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -78.242 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -856.942376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.942376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.942376 (E_RNA) where: Base-Base interactions energy: -593.972 where: short stacking energy: -258.067 Base-Backbone interact. energy: -0.232 local terms energy: -262.738071 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -66.076 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: 411 Temperature: 1.150000 Total energy: -775.403369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.403369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.403369 (E_RNA) where: Base-Base interactions energy: -549.419 where: short stacking energy: -237.033 Base-Backbone interact. energy: -1.141 local terms energy: -224.843644 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -784.813893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.813893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.813893 (E_RNA) where: Base-Base interactions energy: -535.012 where: short stacking energy: -230.324 Base-Backbone interact. energy: -0.872 local terms energy: -248.929617 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -63.172 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -598.033210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033210 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -174.873 Base-Backbone interact. energy: 0.634 local terms energy: -206.164468 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -269.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679379 (E_RNA) where: Base-Base interactions energy: -119.634 where: short stacking energy: -76.645 Base-Backbone interact. energy: -0.108 local terms energy: -149.937745 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -240.418616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.418616 (E_RNA) where: Base-Base interactions energy: -94.198 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.600 local terms energy: -145.621327 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: 2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1069.688591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.688591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.688591 (E_RNA) where: Base-Base interactions energy: -751.182 where: short stacking energy: -316.150 Base-Backbone interact. energy: 0.926 local terms energy: -319.431879 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -90.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -995.759129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.759129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.759129 (E_RNA) where: Base-Base interactions energy: -684.469 where: short stacking energy: -309.596 Base-Backbone interact. energy: -0.287 local terms energy: -311.003091 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -90.034 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: 412 Temperature: 1.000000 Total energy: -951.640327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.640327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.640327 (E_RNA) where: Base-Base interactions energy: -669.837 where: short stacking energy: -294.018 Base-Backbone interact. energy: -0.796 local terms energy: -281.006899 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -883.539453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.539453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.539453 (E_RNA) where: Base-Base interactions energy: -612.046 where: short stacking energy: -272.619 Base-Backbone interact. energy: -1.745 local terms energy: -269.748896 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -66.404 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -825.241348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.241348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.241348 (E_RNA) where: Base-Base interactions energy: -552.929 where: short stacking energy: -256.896 Base-Backbone interact. energy: -1.546 local terms energy: -270.766843 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -794.253470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.253470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.253470 (E_RNA) where: Base-Base interactions energy: -540.068 where: short stacking energy: -247.508 Base-Backbone interact. energy: -1.331 local terms energy: -252.854283 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -63.212 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -751.159336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.159336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.159336 (E_RNA) where: Base-Base interactions energy: -518.702 where: short stacking energy: -214.569 Base-Backbone interact. energy: 0.247 local terms energy: -232.704415 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -58.369 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -649.737677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.737677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.737677 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -203.151 Base-Backbone interact. energy: -2.640 local terms energy: -202.224046 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -23.249 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: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -288.725391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.725391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.725391 (E_RNA) where: Base-Base interactions energy: -129.546 where: short stacking energy: -81.951 Base-Backbone interact. energy: 0.683 local terms energy: -159.861794 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: 6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -236.620213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.620213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.620213 (E_RNA) where: Base-Base interactions energy: -97.302 where: short stacking energy: -71.653 Base-Backbone interact. energy: -0.950 local terms energy: -138.368729 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: 18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1059.561007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.561007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.561007 (E_RNA) where: Base-Base interactions energy: -739.943 where: short stacking energy: -322.449 Base-Backbone interact. energy: -0.873 local terms energy: -318.744987 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -93.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -990.514444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.514444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.514444 (E_RNA) where: Base-Base interactions energy: -695.091 where: short stacking energy: -291.468 Base-Backbone interact. energy: -0.904 local terms energy: -294.519117 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -83.521 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -953.347659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.347659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.347659 (E_RNA) where: Base-Base interactions energy: -662.511 where: short stacking energy: -295.592 Base-Backbone interact. energy: -0.432 local terms energy: -290.403910 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -925.324492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.324492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.324492 (E_RNA) where: Base-Base interactions energy: -644.064 where: short stacking energy: -276.302 Base-Backbone interact. energy: -1.783 local terms energy: -279.478345 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -78.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -806.656761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.656761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.656761 (E_RNA) where: Base-Base interactions energy: -559.660 where: short stacking energy: -249.091 Base-Backbone interact. energy: -1.480 local terms energy: -245.516607 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -784.171223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.171223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.171223 (E_RNA) where: Base-Base interactions energy: -536.540 where: short stacking energy: -236.671 Base-Backbone interact. energy: -0.778 local terms energy: -246.853390 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -758.692237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.692237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.692237 (E_RNA) where: Base-Base interactions energy: -524.357 where: short stacking energy: -214.812 Base-Backbone interact. energy: 0.219 local terms energy: -234.553656 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -58.024 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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -652.093384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.093384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.093384 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -180.516 Base-Backbone interact. energy: -0.455 local terms energy: -208.629937 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -31.790 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: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -285.868536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.868536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.868536 (E_RNA) where: Base-Base interactions energy: -138.010 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.286 local terms energy: -147.572320 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: 4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -361.090961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.090961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.090961 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -103.067 Base-Backbone interact. energy: 3.257 local terms energy: -156.848430 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -4.646 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1070.751435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.751435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.751435 (E_RNA) where: Base-Base interactions energy: -762.253 where: short stacking energy: -316.792 Base-Backbone interact. energy: -1.047 local terms energy: -307.451129 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -91.328 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -986.899632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.899632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.899632 (E_RNA) where: Base-Base interactions energy: -680.663 where: short stacking energy: -284.779 Base-Backbone interact. energy: -0.597 local terms energy: -305.639311 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -84.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -946.653278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.653278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.653278 (E_RNA) where: Base-Base interactions energy: -661.014 where: short stacking energy: -269.750 Base-Backbone interact. energy: -2.607 local terms energy: -283.032117 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -78.724 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -917.204451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.204451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.204451 (E_RNA) where: Base-Base interactions energy: -627.995 where: short stacking energy: -280.105 Base-Backbone interact. energy: -1.723 local terms energy: -287.486738 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -82.014 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -809.270149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.270149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.270149 (E_RNA) where: Base-Base interactions energy: -544.648 where: short stacking energy: -253.892 Base-Backbone interact. energy: -0.040 local terms energy: -264.581980 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -800.272835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.272835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.272835 (E_RNA) where: Base-Base interactions energy: -571.912 where: short stacking energy: -239.587 Base-Backbone interact. energy: 9.361 local terms energy: -237.721969 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -59.840 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -753.749744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.749744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.749744 (E_RNA) where: Base-Base interactions energy: -518.182 where: short stacking energy: -218.947 Base-Backbone interact. energy: -2.854 local terms energy: -232.713784 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -59.543 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -670.682385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.682385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.682385 (E_RNA) where: Base-Base interactions energy: -462.693 where: short stacking energy: -210.572 Base-Backbone interact. energy: -2.488 local terms energy: -205.500967 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -32.901 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -403.752618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.752618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.752618 (E_RNA) where: Base-Base interactions energy: -225.256 where: short stacking energy: -140.388 Base-Backbone interact. energy: 0.082 local terms energy: -178.578598 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -241.476396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.476396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.476396 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -70.592 Base-Backbone interact. energy: -1.353 local terms energy: -166.136185 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1067.922070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.922070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.922070 (E_RNA) where: Base-Base interactions energy: -745.557 where: short stacking energy: -312.608 Base-Backbone interact. energy: -0.764 local terms energy: -321.601319 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -94.420 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -982.075055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.075055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.075055 (E_RNA) where: Base-Base interactions energy: -689.718 where: short stacking energy: -292.931 Base-Backbone interact. energy: -1.722 local terms energy: -290.634595 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -64.168 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -90.131 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -947.970130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.970130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.970130 (E_RNA) where: Base-Base interactions energy: -666.698 where: short stacking energy: -275.280 Base-Backbone interact. energy: -1.572 local terms energy: -279.700586 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -939.068276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.068276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.068276 (E_RNA) where: Base-Base interactions energy: -649.557 where: short stacking energy: -270.760 Base-Backbone interact. energy: -0.263 local terms energy: -289.248487 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -83.491 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -818.125049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.125049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.125049 (E_RNA) where: Base-Base interactions energy: -538.784 where: short stacking energy: -243.563 Base-Backbone interact. energy: 0.009 local terms energy: -279.350438 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -789.897538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.897538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.897538 (E_RNA) where: Base-Base interactions energy: -549.374 where: short stacking energy: -235.533 Base-Backbone interact. energy: -0.671 local terms energy: -239.852993 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -774.621012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.621012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.621012 (E_RNA) where: Base-Base interactions energy: -526.593 where: short stacking energy: -226.648 Base-Backbone interact. energy: -1.793 local terms energy: -246.235586 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -664.366597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.366597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.366597 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -204.792 Base-Backbone interact. energy: 0.439 local terms energy: -232.845696 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -35.108 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -403.873933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.873933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.873933 (E_RNA) where: Base-Base interactions energy: -222.739 where: short stacking energy: -123.168 Base-Backbone interact. energy: -2.157 local terms energy: -178.977767 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -287.424141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.424141 (E_RNA) where: Base-Base interactions energy: -111.809 where: short stacking energy: -94.838 Base-Backbone interact. energy: 2.017 local terms energy: -177.632090 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1054.159799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.159799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.159799 (E_RNA) where: Base-Base interactions energy: -748.268 where: short stacking energy: -311.428 Base-Backbone interact. energy: -2.060 local terms energy: -303.832594 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -90.328 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -980.265939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.265939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.265939 (E_RNA) where: Base-Base interactions energy: -690.115 where: short stacking energy: -305.194 Base-Backbone interact. energy: -1.885 local terms energy: -288.266005 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -67.525 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -80.478 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -943.178829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.178829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.178829 (E_RNA) where: Base-Base interactions energy: -644.626 where: short stacking energy: -270.566 Base-Backbone interact. energy: -1.362 local terms energy: -297.190486 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -76.483 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -938.681397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.681397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.681397 (E_RNA) where: Base-Base interactions energy: -653.747 where: short stacking energy: -299.060 Base-Backbone interact. energy: -3.217 local terms energy: -281.717498 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -817.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.679674 (E_RNA) where: Base-Base interactions energy: -550.767 where: short stacking energy: -256.668 Base-Backbone interact. energy: -0.011 local terms energy: -266.902266 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -76.640 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: 416 Temperature: 1.150000 Total energy: -761.043902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.043902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.043902 (E_RNA) where: Base-Base interactions energy: -516.703 where: short stacking energy: -230.536 Base-Backbone interact. energy: -1.271 local terms energy: -243.069531 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -795.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.966220 (E_RNA) where: Base-Base interactions energy: -561.988 where: short stacking energy: -255.944 Base-Backbone interact. energy: -1.068 local terms energy: -232.910830 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -671.814385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.814385 (E_RNA) where: Base-Base interactions energy: -459.743 where: short stacking energy: -212.012 Base-Backbone interact. energy: 0.952 local terms energy: -213.024227 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -47.726 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -499.332400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.332400 (E_RNA) where: Base-Base interactions energy: -306.360 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.285 local terms energy: -192.688010 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -265.317634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.317634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.317634 (E_RNA) where: Base-Base interactions energy: -119.870 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.577 local terms energy: -144.870938 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -3.748 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1057.961670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.961670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.961670 (E_RNA) where: Base-Base interactions energy: -747.145 where: short stacking energy: -310.730 Base-Backbone interact. energy: -1.846 local terms energy: -308.970666 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -91.081 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -951.552666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.552666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.552666 (E_RNA) where: Base-Base interactions energy: -669.186 where: short stacking energy: -276.156 Base-Backbone interact. energy: -1.090 local terms energy: -281.276631 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -77.109 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -963.180274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.180274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.180274 (E_RNA) where: Base-Base interactions energy: -691.640 where: short stacking energy: -291.368 Base-Backbone interact. energy: 0.975 local terms energy: -272.514508 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -87.296 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: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -937.904570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.904570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.904570 (E_RNA) where: Base-Base interactions energy: -670.320 where: short stacking energy: -286.348 Base-Backbone interact. energy: -0.328 local terms energy: -267.257024 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -797.674001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.674001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.674001 (E_RNA) where: Base-Base interactions energy: -528.733 where: short stacking energy: -243.210 Base-Backbone interact. energy: -0.327 local terms energy: -268.614448 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -860.671984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.671984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.671984 (E_RNA) where: Base-Base interactions energy: -606.051 where: short stacking energy: -253.187 Base-Backbone interact. energy: -1.603 local terms energy: -253.018265 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -704.447821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.447821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.447821 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -201.484 Base-Backbone interact. energy: -1.175 local terms energy: -230.629766 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -54.919 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -689.679771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.679771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.679771 (E_RNA) where: Base-Base interactions energy: -458.631 where: short stacking energy: -224.028 Base-Backbone interact. energy: -0.112 local terms energy: -230.936979 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -478.772345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.772345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772345 (E_RNA) where: Base-Base interactions energy: -295.545 where: short stacking energy: -157.169 Base-Backbone interact. energy: -1.921 local terms energy: -181.306436 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -241.752153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.752153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.752153 (E_RNA) where: Base-Base interactions energy: -94.042 where: short stacking energy: -90.803 Base-Backbone interact. energy: -2.510 local terms energy: -145.199994 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1065.988281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.988281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.988281 (E_RNA) where: Base-Base interactions energy: -748.212 where: short stacking energy: -312.177 Base-Backbone interact. energy: -2.132 local terms energy: -315.644187 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -90.837 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -951.011941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.011941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.011941 (E_RNA) where: Base-Base interactions energy: -648.845 where: short stacking energy: -281.665 Base-Backbone interact. energy: -2.093 local terms energy: -300.073680 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -975.060835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.060835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.060835 (E_RNA) where: Base-Base interactions energy: -675.251 where: short stacking energy: -288.109 Base-Backbone interact. energy: -3.558 local terms energy: -296.251929 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -932.863756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.863756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.863756 (E_RNA) where: Base-Base interactions energy: -652.905 where: short stacking energy: -273.669 Base-Backbone interact. energy: 2.315 local terms energy: -282.273818 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -75.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -903.000862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.000862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.000862 (E_RNA) where: Base-Base interactions energy: -630.137 where: short stacking energy: -268.297 Base-Backbone interact. energy: 0.780 local terms energy: -273.644754 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -771.365314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.365314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.365314 (E_RNA) where: Base-Base interactions energy: -520.554 where: short stacking energy: -236.035 Base-Backbone interact. energy: -2.280 local terms energy: -248.531341 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -739.684960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.684960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.684960 (E_RNA) where: Base-Base interactions energy: -499.047 where: short stacking energy: -219.250 Base-Backbone interact. energy: -0.991 local terms energy: -239.646678 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -704.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.926220 (E_RNA) where: Base-Base interactions energy: -482.602 where: short stacking energy: -214.889 Base-Backbone interact. energy: 0.406 local terms energy: -222.730651 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -474.309265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.309265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.309265 (E_RNA) where: Base-Base interactions energy: -282.021 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.787 local terms energy: -191.501163 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -257.665759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.665759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.665759 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.361 local terms energy: -149.289163 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: 7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1060.945485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.945485 (E_RNA) where: Base-Base interactions energy: -747.901 where: short stacking energy: -305.257 Base-Backbone interact. energy: 0.072 local terms energy: -313.117098 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -91.554 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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1007.158212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.158212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.158212 (E_RNA) where: Base-Base interactions energy: -701.004 where: short stacking energy: -292.118 Base-Backbone interact. energy: -1.168 local terms energy: -304.986126 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -90.214 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -922.189431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.189431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.189431 (E_RNA) where: Base-Base interactions energy: -637.764 where: short stacking energy: -264.337 Base-Backbone interact. energy: -0.359 local terms energy: -284.065753 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -76.875 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -941.415371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.415371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.415371 (E_RNA) where: Base-Base interactions energy: -668.806 where: short stacking energy: -296.090 Base-Backbone interact. energy: 0.028 local terms energy: -272.637968 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -85.892 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -895.660378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.660378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.660378 (E_RNA) where: Base-Base interactions energy: -617.913 where: short stacking energy: -255.576 Base-Backbone interact. energy: -3.741 local terms energy: -274.005917 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -793.165401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.165401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.165401 (E_RNA) where: Base-Base interactions energy: -534.875 where: short stacking energy: -232.806 Base-Backbone interact. energy: -2.497 local terms energy: -255.792842 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -736.523744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.523744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.523744 (E_RNA) where: Base-Base interactions energy: -490.445 where: short stacking energy: -224.519 Base-Backbone interact. energy: -0.295 local terms energy: -245.784046 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -672.806677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.806677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.806677 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -209.515 Base-Backbone interact. energy: -0.782 local terms energy: -229.092401 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -51.346 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -523.571682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.571682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571682 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -172.724 Base-Backbone interact. energy: -1.607 local terms energy: -179.645308 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -277.416031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.416031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.416031 (E_RNA) where: Base-Base interactions energy: -109.802 where: short stacking energy: -86.492 Base-Backbone interact. energy: -1.524 local terms energy: -166.090075 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1065.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.543287 (E_RNA) where: Base-Base interactions energy: -761.001 where: short stacking energy: -310.418 Base-Backbone interact. energy: 0.245 local terms energy: -304.787778 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -87.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1017.334106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.334106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.334106 (E_RNA) where: Base-Base interactions energy: -714.576 where: short stacking energy: -300.452 Base-Backbone interact. energy: -1.958 local terms energy: -300.800251 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -90.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -961.027077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.027077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.027077 (E_RNA) where: Base-Base interactions energy: -673.779 where: short stacking energy: -272.799 Base-Backbone interact. energy: -1.320 local terms energy: -285.927955 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -74.690 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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -923.116417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.116417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.116417 (E_RNA) where: Base-Base interactions energy: -646.946 where: short stacking energy: -270.506 Base-Backbone interact. energy: -1.028 local terms energy: -275.142777 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -883.702573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.702573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.702573 (E_RNA) where: Base-Base interactions energy: -613.835 where: short stacking energy: -256.850 Base-Backbone interact. energy: -2.295 local terms energy: -267.572992 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -793.433279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.433279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.433279 (E_RNA) where: Base-Base interactions energy: -549.160 where: short stacking energy: -229.428 Base-Backbone interact. energy: -1.320 local terms energy: -242.953221 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -55.722 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -762.930001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.930001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.930001 (E_RNA) where: Base-Base interactions energy: -503.903 where: short stacking energy: -228.158 Base-Backbone interact. energy: 2.020 local terms energy: -261.047610 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -635.168108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.168108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.168108 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -205.798 Base-Backbone interact. energy: -0.440 local terms energy: -214.058164 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -46.880 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -541.211097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211097 (E_RNA) where: Base-Base interactions energy: -340.154 where: short stacking energy: -150.948 Base-Backbone interact. energy: 1.329 local terms energy: -202.386492 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -243.455359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.455359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.455359 (E_RNA) where: Base-Base interactions energy: -84.248 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.766 local terms energy: -158.442008 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1054.814072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.814072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.814072 (E_RNA) where: Base-Base interactions energy: -752.560 where: short stacking energy: -310.985 Base-Backbone interact. energy: -1.201 local terms energy: -301.053065 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -92.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -980.992491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.992491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.992491 (E_RNA) where: Base-Base interactions energy: -687.543 where: short stacking energy: -299.240 Base-Backbone interact. energy: -2.505 local terms energy: -290.944251 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -90.311 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -991.928391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.928391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.928391 (E_RNA) where: Base-Base interactions energy: -703.758 where: short stacking energy: -291.360 Base-Backbone interact. energy: -1.030 local terms energy: -287.140110 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -84.213 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -908.209424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.209424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.209424 (E_RNA) where: Base-Base interactions energy: -640.702 where: short stacking energy: -264.480 Base-Backbone interact. energy: -0.764 local terms energy: -266.742789 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -79.727 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -904.079072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.079072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.079072 (E_RNA) where: Base-Base interactions energy: -629.121 where: short stacking energy: -267.246 Base-Backbone interact. energy: -1.436 local terms energy: -273.522263 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -783.750731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.750731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.750731 (E_RNA) where: Base-Base interactions energy: -539.665 where: short stacking energy: -235.276 Base-Backbone interact. energy: -1.132 local terms energy: -242.954321 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -756.751321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.751321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.751321 (E_RNA) where: Base-Base interactions energy: -531.926 where: short stacking energy: -232.089 Base-Backbone interact. energy: -1.382 local terms energy: -223.443814 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -673.316190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.316190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.316190 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -177.596 Base-Backbone interact. energy: -3.650 local terms energy: -231.722526 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -565.730136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.730136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730136 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -181.395 Base-Backbone interact. energy: -1.125 local terms energy: -210.475673 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -40.655 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -258.282926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.282926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.282926 (E_RNA) where: Base-Base interactions energy: -86.598 where: short stacking energy: -72.065 Base-Backbone interact. energy: 0.057 local terms energy: -171.741990 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: 4.185 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1045.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.222451 (E_RNA) where: Base-Base interactions energy: -747.849 where: short stacking energy: -293.274 Base-Backbone interact. energy: 0.370 local terms energy: -297.743909 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -90.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -986.675714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.675714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.675714 (E_RNA) where: Base-Base interactions energy: -695.938 where: short stacking energy: -301.468 Base-Backbone interact. energy: -0.703 local terms energy: -290.033876 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -86.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1009.303739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.303739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.303739 (E_RNA) where: Base-Base interactions energy: -705.342 where: short stacking energy: -296.018 Base-Backbone interact. energy: -1.921 local terms energy: -302.041548 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -84.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -927.224650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.224650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.224650 (E_RNA) where: Base-Base interactions energy: -647.737 where: short stacking energy: -273.203 Base-Backbone interact. energy: -1.566 local terms energy: -277.922066 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -80.456 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -888.465778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.465778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.465778 (E_RNA) where: Base-Base interactions energy: -618.584 where: short stacking energy: -250.971 Base-Backbone interact. energy: -2.103 local terms energy: -267.778820 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -799.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.284352 (E_RNA) where: Base-Base interactions energy: -577.061 where: short stacking energy: -230.058 Base-Backbone interact. energy: -1.692 local terms energy: -220.531471 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -63.276 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -750.633022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.633022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.633022 (E_RNA) where: Base-Base interactions energy: -524.064 where: short stacking energy: -233.860 Base-Backbone interact. energy: -0.557 local terms energy: -226.012289 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -726.068387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.068387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.068387 (E_RNA) where: Base-Base interactions energy: -491.661 where: short stacking energy: -217.321 Base-Backbone interact. energy: -0.195 local terms energy: -234.212852 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -566.343575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.343575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343575 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -167.130 Base-Backbone interact. energy: -1.248 local terms energy: -203.879483 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -33.057 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -288.376411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.376411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.376411 (E_RNA) where: Base-Base interactions energy: -108.138 where: short stacking energy: -101.588 Base-Backbone interact. energy: 0.097 local terms energy: -180.335314 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1053.831505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.831505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.831505 (E_RNA) where: Base-Base interactions energy: -739.632 where: short stacking energy: -298.074 Base-Backbone interact. energy: 1.671 local terms energy: -315.869880 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -87.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -998.436411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.436411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.436411 (E_RNA) where: Base-Base interactions energy: -701.241 where: short stacking energy: -299.002 Base-Backbone interact. energy: 1.637 local terms energy: -298.832260 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -994.837542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.837542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.837542 (E_RNA) where: Base-Base interactions energy: -715.313 where: short stacking energy: -288.130 Base-Backbone interact. energy: -1.845 local terms energy: -277.679047 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -916.531908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.531908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.531908 (E_RNA) where: Base-Base interactions energy: -656.899 where: short stacking energy: -298.001 Base-Backbone interact. energy: -1.193 local terms energy: -258.439660 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -879.496333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.496333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.496333 (E_RNA) where: Base-Base interactions energy: -603.808 where: short stacking energy: -245.942 Base-Backbone interact. energy: -1.398 local terms energy: -274.290656 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -78.375 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -817.104978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.104978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.104978 (E_RNA) where: Base-Base interactions energy: -576.525 where: short stacking energy: -241.502 Base-Backbone interact. energy: -1.119 local terms energy: -239.460760 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -69.290 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -752.843834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.843834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.843834 (E_RNA) where: Base-Base interactions energy: -511.650 where: short stacking energy: -238.907 Base-Backbone interact. energy: -1.110 local terms energy: -240.083819 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -61.804 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -736.645332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.645332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.645332 (E_RNA) where: Base-Base interactions energy: -509.533 where: short stacking energy: -218.776 Base-Backbone interact. energy: -0.828 local terms energy: -226.284407 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -518.292917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.292917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.292917 (E_RNA) where: Base-Base interactions energy: -305.037 where: short stacking energy: -139.145 Base-Backbone interact. energy: -2.753 local terms energy: -210.503022 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -245.952726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.952726 (E_RNA) where: Base-Base interactions energy: -78.193 where: short stacking energy: -69.140 Base-Backbone interact. energy: -0.493 local terms energy: -167.266349 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1063.978537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.978537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.978537 (E_RNA) where: Base-Base interactions energy: -759.697 where: short stacking energy: -310.583 Base-Backbone interact. energy: 2.218 local terms energy: -306.499353 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -86.377 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -992.686689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.686689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.686689 (E_RNA) where: Base-Base interactions energy: -707.157 where: short stacking energy: -305.033 Base-Backbone interact. energy: -1.157 local terms energy: -284.373363 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -87.723 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1001.120234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.120234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.120234 (E_RNA) where: Base-Base interactions energy: -704.619 where: short stacking energy: -269.854 Base-Backbone interact. energy: 0.277 local terms energy: -296.778119 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -82.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -889.823087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.823087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.823087 (E_RNA) where: Base-Base interactions energy: -623.354 where: short stacking energy: -267.558 Base-Backbone interact. energy: 0.100 local terms energy: -266.569329 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -75.732 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -882.324294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.324294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.324294 (E_RNA) where: Base-Base interactions energy: -621.574 where: short stacking energy: -236.934 Base-Backbone interact. energy: 1.717 local terms energy: -262.467515 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -800.183110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.183110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.183110 (E_RNA) where: Base-Base interactions energy: -544.910 where: short stacking energy: -227.179 Base-Backbone interact. energy: -1.983 local terms energy: -253.290011 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -765.462025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.462025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.462025 (E_RNA) where: Base-Base interactions energy: -516.885 where: short stacking energy: -217.164 Base-Backbone interact. energy: -1.244 local terms energy: -247.332944 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -709.777463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.777463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.777463 (E_RNA) where: Base-Base interactions energy: -487.756 where: short stacking energy: -223.745 Base-Backbone interact. energy: -1.369 local terms energy: -220.652312 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -483.261606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.261606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.261606 (E_RNA) where: Base-Base interactions energy: -283.626 where: short stacking energy: -142.676 Base-Backbone interact. energy: -0.431 local terms energy: -199.204640 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -30.264 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -299.900884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.900884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.900884 (E_RNA) where: Base-Base interactions energy: -129.109 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.903 local terms energy: -169.889010 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1054.097930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.097930 (E_RNA) where: Base-Base interactions energy: -744.346 where: short stacking energy: -301.650 Base-Backbone interact. energy: -0.157 local terms energy: -309.595063 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -89.406 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1010.288154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.288154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.288154 (E_RNA) where: Base-Base interactions energy: -722.622 where: short stacking energy: -313.758 Base-Backbone interact. energy: -1.546 local terms energy: -286.119576 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -88.176 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -981.716359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.716359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.716359 (E_RNA) where: Base-Base interactions energy: -666.406 where: short stacking energy: -295.977 Base-Backbone interact. energy: -1.825 local terms energy: -313.485271 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -92.200 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -898.649971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.649971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.649971 (E_RNA) where: Base-Base interactions energy: -628.292 where: short stacking energy: -259.160 Base-Backbone interact. energy: -3.149 local terms energy: -267.209175 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -68.285 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -923.759492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.759492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.759492 (E_RNA) where: Base-Base interactions energy: -632.982 where: short stacking energy: -271.414 Base-Backbone interact. energy: -2.816 local terms energy: -287.961749 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -83.920 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -792.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.700793 (E_RNA) where: Base-Base interactions energy: -523.626 where: short stacking energy: -231.126 Base-Backbone interact. energy: -3.370 local terms energy: -265.704835 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -68.047 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -757.026015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.026015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.026015 (E_RNA) where: Base-Base interactions energy: -530.803 where: short stacking energy: -240.434 Base-Backbone interact. energy: -0.607 local terms energy: -225.615428 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -695.842601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.842601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.842601 (E_RNA) where: Base-Base interactions energy: -491.487 where: short stacking energy: -213.055 Base-Backbone interact. energy: 0.193 local terms energy: -204.548611 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -481.456277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.456277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.456277 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.149 local terms energy: -198.724664 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -292.164169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.164169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.164169 (E_RNA) where: Base-Base interactions energy: -141.428 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.273 local terms energy: -149.463393 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -4.119 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1056.132078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.132078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.132078 (E_RNA) where: Base-Base interactions energy: -747.258 where: short stacking energy: -316.621 Base-Backbone interact. energy: 0.454 local terms energy: -309.328182 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -92.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1003.191065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.191065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.191065 (E_RNA) where: Base-Base interactions energy: -694.738 where: short stacking energy: -296.755 Base-Backbone interact. energy: -0.885 local terms energy: -307.568457 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -81.606 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -965.452910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.452910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.452910 (E_RNA) where: Base-Base interactions energy: -665.007 where: short stacking energy: -290.847 Base-Backbone interact. energy: 0.152 local terms energy: -300.597646 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -84.256 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -895.617811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.617811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.617811 (E_RNA) where: Base-Base interactions energy: -633.111 where: short stacking energy: -277.485 Base-Backbone interact. energy: -2.595 local terms energy: -259.912269 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -71.299 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -899.569507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.569507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.569507 (E_RNA) where: Base-Base interactions energy: -626.299 where: short stacking energy: -284.081 Base-Backbone interact. energy: -1.034 local terms energy: -272.237065 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -84.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -779.641863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.641863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.641863 (E_RNA) where: Base-Base interactions energy: -546.907 where: short stacking energy: -239.933 Base-Backbone interact. energy: 0.130 local terms energy: -232.864643 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -61.370 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: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -751.480570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.480570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.480570 (E_RNA) where: Base-Base interactions energy: -512.749 where: short stacking energy: -222.173 Base-Backbone interact. energy: -1.289 local terms energy: -237.442869 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -59.795 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -666.703617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.703617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.703617 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -180.038 Base-Backbone interact. energy: 0.654 local terms energy: -215.899911 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -473.728644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.728644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.728644 (E_RNA) where: Base-Base interactions energy: -295.623 where: short stacking energy: -146.274 Base-Backbone interact. energy: -1.726 local terms energy: -176.380135 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -357.440715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.440715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.440715 (E_RNA) where: Base-Base interactions energy: -203.707 where: short stacking energy: -119.829 Base-Backbone interact. energy: -1.024 local terms energy: -152.709295 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -6.639 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1068.878103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.878103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.878103 (E_RNA) where: Base-Base interactions energy: -749.834 where: short stacking energy: -317.082 Base-Backbone interact. energy: -0.862 local terms energy: -318.181775 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -92.068 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1011.331242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.331242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.331242 (E_RNA) where: Base-Base interactions energy: -705.696 where: short stacking energy: -298.810 Base-Backbone interact. energy: -0.918 local terms energy: -304.716279 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -87.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -977.189500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.189500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.189500 (E_RNA) where: Base-Base interactions energy: -686.626 where: short stacking energy: -288.450 Base-Backbone interact. energy: -0.449 local terms energy: -290.114296 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -89.997 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -926.858621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.858621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.858621 (E_RNA) where: Base-Base interactions energy: -645.463 where: short stacking energy: -279.307 Base-Backbone interact. energy: -0.012 local terms energy: -281.383591 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -79.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -891.756972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.756972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.756972 (E_RNA) where: Base-Base interactions energy: -611.044 where: short stacking energy: -267.624 Base-Backbone interact. energy: -2.328 local terms energy: -278.384294 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -773.136303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.136303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.136303 (E_RNA) where: Base-Base interactions energy: -535.160 where: short stacking energy: -232.165 Base-Backbone interact. energy: -0.788 local terms energy: -237.188772 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -793.686556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.686556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.686556 (E_RNA) where: Base-Base interactions energy: -550.724 where: short stacking energy: -249.157 Base-Backbone interact. energy: -1.623 local terms energy: -241.339989 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -686.368198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.368198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.368198 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.030 local terms energy: -250.653123 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -51.386 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -461.285812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.285812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.285812 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -143.273 Base-Backbone interact. energy: -1.510 local terms energy: -193.518071 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -20.163 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -386.401992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.401992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.401992 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -115.957 Base-Backbone interact. energy: -2.135 local terms energy: -152.207436 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -12.882 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: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1052.897313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.897313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.897313 (E_RNA) where: Base-Base interactions energy: -742.438 where: short stacking energy: -300.958 Base-Backbone interact. energy: -1.148 local terms energy: -309.311902 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -64.447 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -91.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -997.925569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.925569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.925569 (E_RNA) where: Base-Base interactions energy: -682.949 where: short stacking energy: -301.997 Base-Backbone interact. energy: -1.208 local terms energy: -313.768930 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -94.042 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -978.802550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.802550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.802550 (E_RNA) where: Base-Base interactions energy: -687.954 where: short stacking energy: -304.510 Base-Backbone interact. energy: -0.577 local terms energy: -290.271037 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -918.457555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.457555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.457555 (E_RNA) where: Base-Base interactions energy: -651.522 where: short stacking energy: -283.563 Base-Backbone interact. energy: -1.972 local terms energy: -264.964321 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -884.332961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.332961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.332961 (E_RNA) where: Base-Base interactions energy: -614.139 where: short stacking energy: -272.822 Base-Backbone interact. energy: -3.122 local terms energy: -267.072043 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -70.548 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: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -801.824134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.824134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.824134 (E_RNA) where: Base-Base interactions energy: -543.428 where: short stacking energy: -237.092 Base-Backbone interact. energy: 0.476 local terms energy: -258.871749 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -756.261823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.261823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.261823 (E_RNA) where: Base-Base interactions energy: -514.010 where: short stacking energy: -247.131 Base-Backbone interact. energy: -1.023 local terms energy: -241.228561 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -676.385446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.385446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.385446 (E_RNA) where: Base-Base interactions energy: -480.555 where: short stacking energy: -219.544 Base-Backbone interact. energy: -0.530 local terms energy: -195.300794 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -425.767004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.767004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.767004 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -136.732 Base-Backbone interact. energy: 0.274 local terms energy: -183.057746 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -361.852416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.852416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.852416 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -131.576 Base-Backbone interact. energy: 1.370 local terms energy: -147.278472 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -3.808 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1062.661586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.661586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.661586 (E_RNA) where: Base-Base interactions energy: -743.082 where: short stacking energy: -317.222 Base-Backbone interact. energy: -1.081 local terms energy: -318.498430 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -92.935 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -982.901514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.901514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.901514 (E_RNA) where: Base-Base interactions energy: -673.060 where: short stacking energy: -305.059 Base-Backbone interact. energy: -2.700 local terms energy: -307.140979 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -90.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -976.918992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.918992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.918992 (E_RNA) where: Base-Base interactions energy: -686.971 where: short stacking energy: -297.331 Base-Backbone interact. energy: -1.630 local terms energy: -288.317892 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -88.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -888.105549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.105549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.105549 (E_RNA) where: Base-Base interactions energy: -611.099 where: short stacking energy: -248.619 Base-Backbone interact. energy: 2.140 local terms energy: -279.146340 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -911.247185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.247185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.247185 (E_RNA) where: Base-Base interactions energy: -631.759 where: short stacking energy: -276.870 Base-Backbone interact. energy: -1.185 local terms energy: -278.303346 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -86.504 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -811.103173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.103173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.103173 (E_RNA) where: Base-Base interactions energy: -552.655 where: short stacking energy: -246.803 Base-Backbone interact. energy: -0.688 local terms energy: -257.760660 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -744.406051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.406051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.406051 (E_RNA) where: Base-Base interactions energy: -506.443 where: short stacking energy: -210.806 Base-Backbone interact. energy: -1.275 local terms energy: -236.687643 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -672.245150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.245150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.245150 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -196.419 Base-Backbone interact. energy: -0.360 local terms energy: -225.388208 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -437.776604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.776604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.776604 (E_RNA) where: Base-Base interactions energy: -251.872 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.440 local terms energy: -185.464745 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -320.014773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.014773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.014773 (E_RNA) where: Base-Base interactions energy: -152.839 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.882 local terms energy: -166.293654 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1075.477394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.477394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.477394 (E_RNA) where: Base-Base interactions energy: -780.035 where: short stacking energy: -323.674 Base-Backbone interact. energy: 0.040 local terms energy: -295.482440 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -93.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -977.818065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.818065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.818065 (E_RNA) where: Base-Base interactions energy: -692.817 where: short stacking energy: -286.460 Base-Backbone interact. energy: 0.456 local terms energy: -285.457751 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -85.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -987.691258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.691258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.691258 (E_RNA) where: Base-Base interactions energy: -709.556 where: short stacking energy: -298.202 Base-Backbone interact. energy: 1.883 local terms energy: -280.018049 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -90.050 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -902.972197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.972197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.972197 (E_RNA) where: Base-Base interactions energy: -636.226 where: short stacking energy: -260.380 Base-Backbone interact. energy: 0.611 local terms energy: -267.356859 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -73.599 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -909.779323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.779323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.779323 (E_RNA) where: Base-Base interactions energy: -632.872 where: short stacking energy: -259.416 Base-Backbone interact. energy: -0.854 local terms energy: -276.053902 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -78.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -820.514499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.514499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.514499 (E_RNA) where: Base-Base interactions energy: -552.455 where: short stacking energy: -252.785 Base-Backbone interact. energy: 0.619 local terms energy: -268.678513 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -72.688 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -769.616121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.616121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.616121 (E_RNA) where: Base-Base interactions energy: -527.278 where: short stacking energy: -238.317 Base-Backbone interact. energy: -0.260 local terms energy: -242.078640 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -63.508 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -677.500455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.500455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.500455 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -192.327 Base-Backbone interact. energy: 1.316 local terms energy: -242.435354 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -420.577155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.577155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.577155 (E_RNA) where: Base-Base interactions energy: -246.966 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.652 local terms energy: -172.959400 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -7.635 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -323.217253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.217253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.217253 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -106.745 Base-Backbone interact. energy: 0.002 local terms energy: -168.409697 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1063.367190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.367190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.367190 (E_RNA) where: Base-Base interactions energy: -756.249 where: short stacking energy: -315.230 Base-Backbone interact. energy: 1.023 local terms energy: -308.141277 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -95.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1005.670608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.670608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.670608 (E_RNA) where: Base-Base interactions energy: -712.533 where: short stacking energy: -295.166 Base-Backbone interact. energy: -0.547 local terms energy: -292.590279 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -91.354 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1003.678394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.678394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.678394 (E_RNA) where: Base-Base interactions energy: -701.074 where: short stacking energy: -290.867 Base-Backbone interact. energy: -1.758 local terms energy: -300.846794 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -89.179 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -902.623684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.623684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.623684 (E_RNA) where: Base-Base interactions energy: -622.193 where: short stacking energy: -264.302 Base-Backbone interact. energy: -1.900 local terms energy: -278.530124 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -69.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -866.255565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.255565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.255565 (E_RNA) where: Base-Base interactions energy: -596.691 where: short stacking energy: -251.928 Base-Backbone interact. energy: -1.660 local terms energy: -267.904520 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -785.897863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.897863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.897863 (E_RNA) where: Base-Base interactions energy: -525.763 where: short stacking energy: -237.795 Base-Backbone interact. energy: -0.358 local terms energy: -259.776676 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -772.199458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.199458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.199458 (E_RNA) where: Base-Base interactions energy: -533.610 where: short stacking energy: -231.036 Base-Backbone interact. energy: -1.946 local terms energy: -236.643652 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -665.556149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.556149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.556149 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -194.523 Base-Backbone interact. energy: 2.823 local terms energy: -235.010117 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -52.054 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -430.288901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.288901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.288901 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -132.149 Base-Backbone interact. energy: 0.733 local terms energy: -175.485366 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -15.023 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -260.443782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.443782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.443782 (E_RNA) where: Base-Base interactions energy: -116.170 where: short stacking energy: -95.432 Base-Backbone interact. energy: -1.433 local terms energy: -142.841018 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.935 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1072.292272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.292272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.292272 (E_RNA) where: Base-Base interactions energy: -744.623 where: short stacking energy: -305.431 Base-Backbone interact. energy: -1.550 local terms energy: -326.118984 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -95.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -994.564134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.564134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.564134 (E_RNA) where: Base-Base interactions energy: -697.809 where: short stacking energy: -299.515 Base-Backbone interact. energy: -1.139 local terms energy: -295.616318 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -90.912 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -976.180409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.180409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.180409 (E_RNA) where: Base-Base interactions energy: -695.998 where: short stacking energy: -288.869 Base-Backbone interact. energy: -0.697 local terms energy: -279.484663 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -89.002 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -892.128812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.128812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.128812 (E_RNA) where: Base-Base interactions energy: -615.292 where: short stacking energy: -265.150 Base-Backbone interact. energy: 2.020 local terms energy: -278.856685 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -77.239 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -875.049199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.049199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.049199 (E_RNA) where: Base-Base interactions energy: -617.152 where: short stacking energy: -270.975 Base-Backbone interact. energy: -1.922 local terms energy: -255.975736 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -783.008973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.008973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.008973 (E_RNA) where: Base-Base interactions energy: -529.731 where: short stacking energy: -239.952 Base-Backbone interact. energy: -0.455 local terms energy: -252.823469 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -788.162975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.162975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.162975 (E_RNA) where: Base-Base interactions energy: -533.304 where: short stacking energy: -233.819 Base-Backbone interact. energy: -2.007 local terms energy: -252.852278 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -700.606916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.606916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.606916 (E_RNA) where: Base-Base interactions energy: -469.045 where: short stacking energy: -210.367 Base-Backbone interact. energy: -2.347 local terms energy: -229.214312 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -54.929 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -412.061096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.061096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.061096 (E_RNA) where: Base-Base interactions energy: -230.057 where: short stacking energy: -129.359 Base-Backbone interact. energy: 0.630 local terms energy: -182.634405 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -253.960311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.960311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.960311 (E_RNA) where: Base-Base interactions energy: -92.546 where: short stacking energy: -86.305 Base-Backbone interact. energy: 1.531 local terms energy: -162.945233 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: 6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1068.547686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.547686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.547686 (E_RNA) where: Base-Base interactions energy: -748.949 where: short stacking energy: -316.481 Base-Backbone interact. energy: -1.679 local terms energy: -317.920016 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -93.110 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1008.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.982463 (E_RNA) where: Base-Base interactions energy: -702.921 where: short stacking energy: -294.294 Base-Backbone interact. energy: -0.858 local terms energy: -305.203605 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -89.121 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -973.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.459655 (E_RNA) where: Base-Base interactions energy: -692.734 where: short stacking energy: -279.220 Base-Backbone interact. energy: -1.412 local terms energy: -279.313628 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -84.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -896.460717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.460717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.460717 (E_RNA) where: Base-Base interactions energy: -630.399 where: short stacking energy: -254.419 Base-Backbone interact. energy: -3.041 local terms energy: -263.020164 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -73.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -884.081687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.081687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.081687 (E_RNA) where: Base-Base interactions energy: -630.769 where: short stacking energy: -269.900 Base-Backbone interact. energy: -0.983 local terms energy: -252.329614 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -70.172 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -771.219920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.219920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.219920 (E_RNA) where: Base-Base interactions energy: -513.753 where: short stacking energy: -224.475 Base-Backbone interact. energy: -2.871 local terms energy: -254.595774 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -734.100889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.100889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.100889 (E_RNA) where: Base-Base interactions energy: -504.609 where: short stacking energy: -203.911 Base-Backbone interact. energy: -0.642 local terms energy: -228.849984 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -678.281963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.281963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.281963 (E_RNA) where: Base-Base interactions energy: -461.778 where: short stacking energy: -209.618 Base-Backbone interact. energy: -0.830 local terms energy: -215.673304 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -410.687064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.687064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.687064 (E_RNA) where: Base-Base interactions energy: -247.581 where: short stacking energy: -128.791 Base-Backbone interact. energy: -0.887 local terms energy: -162.219763 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -22.193 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -245.069791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.069791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.069791 (E_RNA) where: Base-Base interactions energy: -88.723 where: short stacking energy: -71.984 Base-Backbone interact. energy: 0.574 local terms energy: -156.920582 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1066.620300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.620300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.620300 (E_RNA) where: Base-Base interactions energy: -758.412 where: short stacking energy: -319.646 Base-Backbone interact. energy: 0.268 local terms energy: -308.475506 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -992.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.016312 (E_RNA) where: Base-Base interactions energy: -678.302 where: short stacking energy: -290.098 Base-Backbone interact. energy: -1.305 local terms energy: -312.409849 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -89.362 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -960.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.295036 (E_RNA) where: Base-Base interactions energy: -671.877 where: short stacking energy: -287.550 Base-Backbone interact. energy: -1.366 local terms energy: -287.051723 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -919.025978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.025978 (E_RNA) where: Base-Base interactions energy: -648.267 where: short stacking energy: -260.017 Base-Backbone interact. energy: -1.661 local terms energy: -269.098013 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -906.737066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.737066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.737066 (E_RNA) where: Base-Base interactions energy: -630.978 where: short stacking energy: -275.542 Base-Backbone interact. energy: -2.182 local terms energy: -273.576958 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -76.782 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: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -758.586855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.586855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.586855 (E_RNA) where: Base-Base interactions energy: -498.440 where: short stacking energy: -229.135 Base-Backbone interact. energy: -0.755 local terms energy: -259.391911 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -61.950 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: 434 Temperature: 1.200000 Total energy: -764.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.123913 (E_RNA) where: Base-Base interactions energy: -512.581 where: short stacking energy: -230.097 Base-Backbone interact. energy: -1.306 local terms energy: -250.237188 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -65.568 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -718.802435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.802435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.802435 (E_RNA) where: Base-Base interactions energy: -481.756 where: short stacking energy: -216.413 Base-Backbone interact. energy: -2.178 local terms energy: -234.868591 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -56.503 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: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -449.859781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859781 (E_RNA) where: Base-Base interactions energy: -264.178 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.698 local terms energy: -184.983869 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -23.818 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -247.699527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.699527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.699527 (E_RNA) where: Base-Base interactions energy: -102.520 where: short stacking energy: -78.421 Base-Backbone interact. energy: -0.874 local terms energy: -144.305625 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 9.740 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1047.291722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.291722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.291722 (E_RNA) where: Base-Base interactions energy: -743.033 where: short stacking energy: -312.807 Base-Backbone interact. energy: -0.872 local terms energy: -303.386585 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1001.976412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.976412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.976412 (E_RNA) where: Base-Base interactions energy: -698.020 where: short stacking energy: -299.719 Base-Backbone interact. energy: -1.176 local terms energy: -302.780617 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -90.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -968.807037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.807037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.807037 (E_RNA) where: Base-Base interactions energy: -686.917 where: short stacking energy: -283.573 Base-Backbone interact. energy: -1.698 local terms energy: -280.192487 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -80.613 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -938.647156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.647156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.647156 (E_RNA) where: Base-Base interactions energy: -656.746 where: short stacking energy: -277.866 Base-Backbone interact. energy: -4.299 local terms energy: -277.602558 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -79.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -883.576658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.576658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.576658 (E_RNA) where: Base-Base interactions energy: -618.381 where: short stacking energy: -260.260 Base-Backbone interact. energy: -0.574 local terms energy: -264.622176 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -77.354 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -763.666945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.666945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.666945 (E_RNA) where: Base-Base interactions energy: -509.608 where: short stacking energy: -221.729 Base-Backbone interact. energy: -1.698 local terms energy: -252.361675 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -745.667853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.667853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.667853 (E_RNA) where: Base-Base interactions energy: -514.542 where: short stacking energy: -211.788 Base-Backbone interact. energy: -1.478 local terms energy: -229.648044 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -721.213547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.213547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.213547 (E_RNA) where: Base-Base interactions energy: -482.793 where: short stacking energy: -205.763 Base-Backbone interact. energy: -0.173 local terms energy: -238.248027 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -39.362 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: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -471.937522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.937522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.937522 (E_RNA) where: Base-Base interactions energy: -279.227 where: short stacking energy: -124.984 Base-Backbone interact. energy: -1.025 local terms energy: -191.685357 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -287.107494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.107494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.107494 (E_RNA) where: Base-Base interactions energy: -112.299 where: short stacking energy: -72.575 Base-Backbone interact. energy: 0.960 local terms energy: -175.768127 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -32.442 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1045.716157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.716157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.716157 (E_RNA) where: Base-Base interactions energy: -736.493 where: short stacking energy: -313.772 Base-Backbone interact. energy: -0.666 local terms energy: -308.556538 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -87.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -982.598469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.598469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.598469 (E_RNA) where: Base-Base interactions energy: -687.879 where: short stacking energy: -295.072 Base-Backbone interact. energy: -0.485 local terms energy: -294.234191 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -86.989 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: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -919.397308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.397308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.397308 (E_RNA) where: Base-Base interactions energy: -638.265 where: short stacking energy: -263.253 Base-Backbone interact. energy: -2.119 local terms energy: -279.013169 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -952.479020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.479020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.479020 (E_RNA) where: Base-Base interactions energy: -676.565 where: short stacking energy: -295.502 Base-Backbone interact. energy: -1.234 local terms energy: -274.679913 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -884.065811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.065811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.065811 (E_RNA) where: Base-Base interactions energy: -621.777 where: short stacking energy: -263.176 Base-Backbone interact. energy: -1.139 local terms energy: -261.149399 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -760.752359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.752359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.752359 (E_RNA) where: Base-Base interactions energy: -512.076 where: short stacking energy: -229.112 Base-Backbone interact. energy: -0.885 local terms energy: -247.791572 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -763.958706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.958706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.958706 (E_RNA) where: Base-Base interactions energy: -515.407 where: short stacking energy: -230.965 Base-Backbone interact. energy: 0.627 local terms energy: -249.178303 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -62.843 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -679.688831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.688831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.688831 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -206.899 Base-Backbone interact. energy: -0.312 local terms energy: -232.283912 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -512.137973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.137973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137973 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -156.505 Base-Backbone interact. energy: 0.056 local terms energy: -195.385166 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -303.772428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.772428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.772428 (E_RNA) where: Base-Base interactions energy: -131.343 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.739 local terms energy: -171.690506 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1054.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.320922 (E_RNA) where: Base-Base interactions energy: -748.681 where: short stacking energy: -314.605 Base-Backbone interact. energy: -2.023 local terms energy: -303.616776 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -92.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -964.686398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.686398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.686398 (E_RNA) where: Base-Base interactions energy: -678.159 where: short stacking energy: -288.953 Base-Backbone interact. energy: -0.017 local terms energy: -286.510366 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -78.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -921.863609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.863609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.863609 (E_RNA) where: Base-Base interactions energy: -645.293 where: short stacking energy: -276.399 Base-Backbone interact. energy: -1.746 local terms energy: -274.824708 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -73.519 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -955.624535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.624535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.624535 (E_RNA) where: Base-Base interactions energy: -661.133 where: short stacking energy: -287.900 Base-Backbone interact. energy: -1.259 local terms energy: -293.232587 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -84.460 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: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -905.569233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.569233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.569233 (E_RNA) where: Base-Base interactions energy: -628.504 where: short stacking energy: -270.024 Base-Backbone interact. energy: -0.873 local terms energy: -276.192457 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -79.164 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: 437 Temperature: 1.150000 Total energy: -746.922201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.922201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.922201 (E_RNA) where: Base-Base interactions energy: -513.673 where: short stacking energy: -223.333 Base-Backbone interact. energy: -0.317 local terms energy: -232.931914 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -744.303990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.303990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.303990 (E_RNA) where: Base-Base interactions energy: -512.308 where: short stacking energy: -231.422 Base-Backbone interact. energy: -1.655 local terms energy: -230.340945 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -62.359 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -663.619148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.619148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.619148 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -193.265 Base-Backbone interact. energy: -0.204 local terms energy: -221.001412 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -29.635 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: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -537.213350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.213350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.213350 (E_RNA) where: Base-Base interactions energy: -331.718 where: short stacking energy: -158.154 Base-Backbone interact. energy: 3.197 local terms energy: -208.692261 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -301.296981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.296981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.296981 (E_RNA) where: Base-Base interactions energy: -159.965 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.782 local terms energy: -140.549372 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: 6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1045.899101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.899101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.899101 (E_RNA) where: Base-Base interactions energy: -731.409 where: short stacking energy: -308.320 Base-Backbone interact. energy: -1.477 local terms energy: -313.013929 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -91.732 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: 438 Temperature: 0.950000 Total energy: -968.930637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.930637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.930637 (E_RNA) where: Base-Base interactions energy: -689.079 where: short stacking energy: -292.587 Base-Backbone interact. energy: -2.660 local terms energy: -277.191119 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -83.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -960.691261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.691261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.691261 (E_RNA) where: Base-Base interactions energy: -669.868 where: short stacking energy: -287.008 Base-Backbone interact. energy: -1.118 local terms energy: -289.705015 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -89.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -947.084030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.084030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.084030 (E_RNA) where: Base-Base interactions energy: -653.166 where: short stacking energy: -275.995 Base-Backbone interact. energy: -1.675 local terms energy: -292.243121 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -65.613 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -79.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -894.206732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.206732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.206732 (E_RNA) where: Base-Base interactions energy: -641.615 where: short stacking energy: -276.158 Base-Backbone interact. energy: -0.789 local terms energy: -251.802792 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -762.779970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.779970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.779970 (E_RNA) where: Base-Base interactions energy: -514.500 where: short stacking energy: -220.732 Base-Backbone interact. energy: -1.884 local terms energy: -246.396459 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -60.591 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -725.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.453274 (E_RNA) where: Base-Base interactions energy: -498.157 where: short stacking energy: -233.557 Base-Backbone interact. energy: -0.140 local terms energy: -227.157023 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -705.172285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.172285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.172285 (E_RNA) where: Base-Base interactions energy: -480.107 where: short stacking energy: -208.336 Base-Backbone interact. energy: -2.266 local terms energy: -222.799479 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -42.551 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -541.971704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971704 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -183.535 Base-Backbone interact. energy: 1.555 local terms energy: -216.882614 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -41.851 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -339.417048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.417048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.417048 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.402 local terms energy: -157.738241 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -33.245 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1047.068827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.068827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.068827 (E_RNA) where: Base-Base interactions energy: -750.324 where: short stacking energy: -302.815 Base-Backbone interact. energy: -1.636 local terms energy: -295.109002 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -89.647 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -988.935477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.935477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.935477 (E_RNA) where: Base-Base interactions energy: -696.529 where: short stacking energy: -303.307 Base-Backbone interact. energy: -0.178 local terms energy: -292.228589 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -84.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -966.393776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.393776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.393776 (E_RNA) where: Base-Base interactions energy: -671.800 where: short stacking energy: -283.124 Base-Backbone interact. energy: -1.521 local terms energy: -293.073135 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -84.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -932.443826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.443826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.443826 (E_RNA) where: Base-Base interactions energy: -646.800 where: short stacking energy: -268.580 Base-Backbone interact. energy: -1.613 local terms energy: -284.030399 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -902.206078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.206078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.206078 (E_RNA) where: Base-Base interactions energy: -622.283 where: short stacking energy: -267.821 Base-Backbone interact. energy: -2.372 local terms energy: -277.551132 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -763.471424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.471424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.471424 (E_RNA) where: Base-Base interactions energy: -528.872 where: short stacking energy: -242.605 Base-Backbone interact. energy: -0.700 local terms energy: -233.898842 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -56.998 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -705.882145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.882145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.882145 (E_RNA) where: Base-Base interactions energy: -475.098 where: short stacking energy: -212.682 Base-Backbone interact. energy: -1.557 local terms energy: -229.226373 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -705.749100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.749100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.749100 (E_RNA) where: Base-Base interactions energy: -481.553 where: short stacking energy: -216.615 Base-Backbone interact. energy: -0.330 local terms energy: -223.865567 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -490.134065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.134065 (E_RNA) where: Base-Base interactions energy: -300.682 where: short stacking energy: -157.017 Base-Backbone interact. energy: -1.558 local terms energy: -187.894718 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -330.217532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.217532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.217532 (E_RNA) where: Base-Base interactions energy: -154.506 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.335 local terms energy: -175.377212 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1069.565492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.565492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.565492 (E_RNA) where: Base-Base interactions energy: -745.042 where: short stacking energy: -306.885 Base-Backbone interact. energy: -2.098 local terms energy: -322.425556 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -91.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -985.549786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.549786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.549786 (E_RNA) where: Base-Base interactions energy: -695.903 where: short stacking energy: -296.280 Base-Backbone interact. energy: 0.979 local terms energy: -290.625169 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -89.121 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -963.465244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.465244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.465244 (E_RNA) where: Base-Base interactions energy: -666.876 where: short stacking energy: -290.846 Base-Backbone interact. energy: -0.323 local terms energy: -296.265750 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -940.811525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.811525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.811525 (E_RNA) where: Base-Base interactions energy: -673.354 where: short stacking energy: -268.019 Base-Backbone interact. energy: -1.630 local terms energy: -265.827361 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -883.041763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.041763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.041763 (E_RNA) where: Base-Base interactions energy: -638.456 where: short stacking energy: -272.996 Base-Backbone interact. energy: -0.084 local terms energy: -244.501334 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -784.501532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.501532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.501532 (E_RNA) where: Base-Base interactions energy: -530.243 where: short stacking energy: -253.623 Base-Backbone interact. energy: 0.128 local terms energy: -254.386709 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -715.758796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.758796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.758796 (E_RNA) where: Base-Base interactions energy: -489.032 where: short stacking energy: -213.313 Base-Backbone interact. energy: -1.059 local terms energy: -225.668084 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -55.125 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -618.189252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.189252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.189252 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -190.024 Base-Backbone interact. energy: -3.459 local terms energy: -197.391350 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -451.876433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.876433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.876433 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -123.669 Base-Backbone interact. energy: 0.695 local terms energy: -187.814061 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -20.975 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -365.804144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.804144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.804144 (E_RNA) where: Base-Base interactions energy: -193.313 where: short stacking energy: -105.656 Base-Backbone interact. energy: -0.266 local terms energy: -172.225257 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1071.895769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.895769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.895769 (E_RNA) where: Base-Base interactions energy: -748.139 where: short stacking energy: -305.515 Base-Backbone interact. energy: -0.612 local terms energy: -323.144209 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -94.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -963.506464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.506464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.506464 (E_RNA) where: Base-Base interactions energy: -688.069 where: short stacking energy: -291.615 Base-Backbone interact. energy: -2.786 local terms energy: -272.651481 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -970.112091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.112091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.112091 (E_RNA) where: Base-Base interactions energy: -678.845 where: short stacking energy: -283.099 Base-Backbone interact. energy: -0.797 local terms energy: -290.469614 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -85.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -895.364189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.364189 (E_RNA) where: Base-Base interactions energy: -626.457 where: short stacking energy: -269.543 Base-Backbone interact. energy: 0.983 local terms energy: -269.890492 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -65.726 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -928.455408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.455408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.455408 (E_RNA) where: Base-Base interactions energy: -657.311 where: short stacking energy: -262.933 Base-Backbone interact. energy: 1.728 local terms energy: -272.873180 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -79.957 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -750.509013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.509013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.509013 (E_RNA) where: Base-Base interactions energy: -504.089 where: short stacking energy: -224.809 Base-Backbone interact. energy: -0.445 local terms energy: -245.974802 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -63.932 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -682.251825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.251825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.251825 (E_RNA) where: Base-Base interactions energy: -450.286 where: short stacking energy: -200.320 Base-Backbone interact. energy: 0.561 local terms energy: -232.526465 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -41.065 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -657.171349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.171349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.171349 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -195.477 Base-Backbone interact. energy: -1.277 local terms energy: -225.850412 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -462.862633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.862633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862633 (E_RNA) where: Base-Base interactions energy: -281.699 where: short stacking energy: -136.610 Base-Backbone interact. energy: 0.177 local terms energy: -181.340384 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -12.963 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -337.132553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.132553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132553 (E_RNA) where: Base-Base interactions energy: -180.581 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.104 local terms energy: -156.447277 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1064.093373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.093373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.093373 (E_RNA) where: Base-Base interactions energy: -764.757 where: short stacking energy: -313.603 Base-Backbone interact. energy: -1.274 local terms energy: -298.062870 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -95.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -955.797599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.797599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.797599 (E_RNA) where: Base-Base interactions energy: -658.221 where: short stacking energy: -299.138 Base-Backbone interact. energy: -0.302 local terms energy: -297.275170 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -943.025279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.025279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.025279 (E_RNA) where: Base-Base interactions energy: -671.436 where: short stacking energy: -276.487 Base-Backbone interact. energy: -0.435 local terms energy: -271.154035 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -948.215092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.215092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.215092 (E_RNA) where: Base-Base interactions energy: -641.913 where: short stacking energy: -267.306 Base-Backbone interact. energy: -1.413 local terms energy: -304.888936 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -83.062 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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -925.156598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.156598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.156598 (E_RNA) where: Base-Base interactions energy: -661.345 where: short stacking energy: -256.842 Base-Backbone interact. energy: -1.242 local terms energy: -262.569549 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -699.214690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.214690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.214690 (E_RNA) where: Base-Base interactions energy: -468.655 where: short stacking energy: -202.487 Base-Backbone interact. energy: 0.079 local terms energy: -230.638295 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -740.256509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.256509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.256509 (E_RNA) where: Base-Base interactions energy: -514.316 where: short stacking energy: -204.677 Base-Backbone interact. energy: 0.981 local terms energy: -226.921746 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -56.418 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -676.262987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.262987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.262987 (E_RNA) where: Base-Base interactions energy: -464.895 where: short stacking energy: -192.592 Base-Backbone interact. energy: -1.889 local terms energy: -209.479052 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -31.445 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -474.029137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029137 (E_RNA) where: Base-Base interactions energy: -292.758 where: short stacking energy: -142.627 Base-Backbone interact. energy: 0.041 local terms energy: -181.312441 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -25.823 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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -312.185481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.185481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.185481 (E_RNA) where: Base-Base interactions energy: -165.917 where: short stacking energy: -109.080 Base-Backbone interact. energy: -1.492 local terms energy: -144.776395 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: 1.865 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1075.823147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.823147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.823147 (E_RNA) where: Base-Base interactions energy: -764.288 where: short stacking energy: -313.158 Base-Backbone interact. energy: -1.499 local terms energy: -310.036554 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -93.300 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -978.538187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.538187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.538187 (E_RNA) where: Base-Base interactions energy: -668.571 where: short stacking energy: -290.743 Base-Backbone interact. energy: -3.594 local terms energy: -306.373475 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -947.401459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.401459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.401459 (E_RNA) where: Base-Base interactions energy: -660.485 where: short stacking energy: -281.083 Base-Backbone interact. energy: 2.642 local terms energy: -289.558829 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -81.213 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -941.055675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.055675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.055675 (E_RNA) where: Base-Base interactions energy: -652.565 where: short stacking energy: -278.172 Base-Backbone interact. energy: -1.694 local terms energy: -286.796363 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -84.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -900.024258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.024258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.024258 (E_RNA) where: Base-Base interactions energy: -629.801 where: short stacking energy: -260.496 Base-Backbone interact. energy: -1.057 local terms energy: -269.165521 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -792.197581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.197581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.197581 (E_RNA) where: Base-Base interactions energy: -534.769 where: short stacking energy: -244.598 Base-Backbone interact. energy: -0.195 local terms energy: -257.234067 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -693.551919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.551919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.551919 (E_RNA) where: Base-Base interactions energy: -463.083 where: short stacking energy: -201.018 Base-Backbone interact. energy: 3.976 local terms energy: -234.445717 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -674.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.663531 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -192.906 Base-Backbone interact. energy: -0.478 local terms energy: -226.770314 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -46.241 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -522.251639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.251639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251639 (E_RNA) where: Base-Base interactions energy: -334.585 where: short stacking energy: -167.470 Base-Backbone interact. energy: 2.062 local terms energy: -189.727807 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -300.491971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.491971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.491971 (E_RNA) where: Base-Base interactions energy: -159.875 where: short stacking energy: -110.541 Base-Backbone interact. energy: -0.312 local terms energy: -140.304738 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1058.166199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.166199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.166199 (E_RNA) where: Base-Base interactions energy: -743.580 where: short stacking energy: -319.491 Base-Backbone interact. energy: -2.118 local terms energy: -312.467431 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -94.511 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -989.640729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.640729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.640729 (E_RNA) where: Base-Base interactions energy: -675.930 where: short stacking energy: -298.965 Base-Backbone interact. energy: -1.204 local terms energy: -312.506955 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -49.174 tors. eta vs tors. theta energy: -89.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -958.292085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.292085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.292085 (E_RNA) where: Base-Base interactions energy: -680.089 where: short stacking energy: -294.978 Base-Backbone interact. energy: 0.700 local terms energy: -278.903321 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -85.150 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -943.735014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.735014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.735014 (E_RNA) where: Base-Base interactions energy: -660.601 where: short stacking energy: -281.951 Base-Backbone interact. energy: -1.210 local terms energy: -281.923941 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -907.246316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.246316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.246316 (E_RNA) where: Base-Base interactions energy: -631.383 where: short stacking energy: -266.023 Base-Backbone interact. energy: -2.885 local terms energy: -272.978359 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -783.490051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.490051 (E_RNA) where: Base-Base interactions energy: -541.123 where: short stacking energy: -234.838 Base-Backbone interact. energy: -0.586 local terms energy: -241.780850 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -60.550 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -711.332239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.332239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.332239 (E_RNA) where: Base-Base interactions energy: -470.267 where: short stacking energy: -224.753 Base-Backbone interact. energy: -0.794 local terms energy: -240.271319 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -667.646097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.646097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.646097 (E_RNA) where: Base-Base interactions energy: -467.628 where: short stacking energy: -202.757 Base-Backbone interact. energy: -0.500 local terms energy: -199.518107 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -474.885919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.885919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.885919 (E_RNA) where: Base-Base interactions energy: -306.143 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.898 local terms energy: -167.844976 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -303.125770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.125770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.125770 (E_RNA) where: Base-Base interactions energy: -135.571 where: short stacking energy: -94.202 Base-Backbone interact. energy: 1.934 local terms energy: -169.488819 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: 3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1064.188766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.188766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.188766 (E_RNA) where: Base-Base interactions energy: -756.062 where: short stacking energy: -309.878 Base-Backbone interact. energy: -0.844 local terms energy: -307.282484 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -65.152 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -93.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -985.337116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.337116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.337116 (E_RNA) where: Base-Base interactions energy: -687.492 where: short stacking energy: -296.593 Base-Backbone interact. energy: -0.804 local terms energy: -297.041278 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -91.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -952.040918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.040918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.040918 (E_RNA) where: Base-Base interactions energy: -654.735 where: short stacking energy: -278.527 Base-Backbone interact. energy: -1.165 local terms energy: -296.140193 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -87.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -934.226113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.226113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.226113 (E_RNA) where: Base-Base interactions energy: -654.852 where: short stacking energy: -289.006 Base-Backbone interact. energy: -0.154 local terms energy: -279.220401 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -84.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -927.365732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.365732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.365732 (E_RNA) where: Base-Base interactions energy: -641.123 where: short stacking energy: -268.941 Base-Backbone interact. energy: -0.003 local terms energy: -286.240414 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -74.665 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: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -779.899230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.899230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.899230 (E_RNA) where: Base-Base interactions energy: -516.088 where: short stacking energy: -231.149 Base-Backbone interact. energy: -0.188 local terms energy: -263.622905 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -739.435870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.435870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.435870 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -233.759 Base-Backbone interact. energy: -1.181 local terms energy: -256.629808 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -667.661573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.661573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.661573 (E_RNA) where: Base-Base interactions energy: -466.434 where: short stacking energy: -206.346 Base-Backbone interact. energy: -0.249 local terms energy: -200.978481 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -518.834135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.834135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834135 (E_RNA) where: Base-Base interactions energy: -329.927 where: short stacking energy: -145.406 Base-Backbone interact. energy: -1.543 local terms energy: -187.364275 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -354.333796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.333796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.333796 (E_RNA) where: Base-Base interactions energy: -181.040 where: short stacking energy: -124.552 Base-Backbone interact. energy: 1.362 local terms energy: -174.655396 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1069.660655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.660655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.660655 (E_RNA) where: Base-Base interactions energy: -767.188 where: short stacking energy: -321.538 Base-Backbone interact. energy: -1.130 local terms energy: -301.342642 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -987.191150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.191150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.191150 (E_RNA) where: Base-Base interactions energy: -688.925 where: short stacking energy: -302.500 Base-Backbone interact. energy: -1.253 local terms energy: -297.012261 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -47.469 tors. eta vs tors. theta energy: -89.839 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -949.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.018659 (E_RNA) where: Base-Base interactions energy: -650.861 where: short stacking energy: -296.261 Base-Backbone interact. energy: -1.642 local terms energy: -296.515767 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -92.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -934.448366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.448366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.448366 (E_RNA) where: Base-Base interactions energy: -661.113 where: short stacking energy: -262.840 Base-Backbone interact. energy: -0.052 local terms energy: -273.283049 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -900.451829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.451829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.451829 (E_RNA) where: Base-Base interactions energy: -640.572 where: short stacking energy: -256.266 Base-Backbone interact. energy: -3.423 local terms energy: -256.456377 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -70.919 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: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -783.217555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.217555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.217555 (E_RNA) where: Base-Base interactions energy: -539.557 where: short stacking energy: -250.514 Base-Backbone interact. energy: -1.769 local terms energy: -241.891086 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -66.205 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -750.308621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.308621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.308621 (E_RNA) where: Base-Base interactions energy: -527.220 where: short stacking energy: -220.954 Base-Backbone interact. energy: 0.857 local terms energy: -223.945743 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -678.332670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.332670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.332670 (E_RNA) where: Base-Base interactions energy: -457.395 where: short stacking energy: -190.870 Base-Backbone interact. energy: -0.319 local terms energy: -220.618651 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -470.863246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.863246 (E_RNA) where: Base-Base interactions energy: -298.504 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.718 local terms energy: -171.642062 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -14.711 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: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -343.029544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.029544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.029544 (E_RNA) where: Base-Base interactions energy: -185.997 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.258 local terms energy: -156.774942 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1074.840480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.840480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.840480 (E_RNA) where: Base-Base interactions energy: -752.818 where: short stacking energy: -310.132 Base-Backbone interact. energy: -1.048 local terms energy: -320.974404 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -93.358 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -983.274810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.274810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.274810 (E_RNA) where: Base-Base interactions energy: -691.071 where: short stacking energy: -278.005 Base-Backbone interact. energy: -2.125 local terms energy: -290.079567 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -84.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -939.856326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.856326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.856326 (E_RNA) where: Base-Base interactions energy: -641.504 where: short stacking energy: -274.801 Base-Backbone interact. energy: -2.270 local terms energy: -296.082679 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -48.062 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -971.821192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.821192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.821192 (E_RNA) where: Base-Base interactions energy: -686.343 where: short stacking energy: -295.660 Base-Backbone interact. energy: -0.353 local terms energy: -285.125055 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -92.454 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -927.030302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.030302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.030302 (E_RNA) where: Base-Base interactions energy: -640.199 where: short stacking energy: -262.162 Base-Backbone interact. energy: -2.342 local terms energy: -284.488759 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -809.108870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.108870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.108870 (E_RNA) where: Base-Base interactions energy: -555.177 where: short stacking energy: -245.405 Base-Backbone interact. energy: -2.156 local terms energy: -251.775904 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -64.141 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -762.355755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.355755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.355755 (E_RNA) where: Base-Base interactions energy: -512.252 where: short stacking energy: -241.700 Base-Backbone interact. energy: 0.716 local terms energy: -250.820066 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -644.173833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.173833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.173833 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -182.183 Base-Backbone interact. energy: 2.668 local terms energy: -204.405867 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -476.730274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.730274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.730274 (E_RNA) where: Base-Base interactions energy: -296.978 where: short stacking energy: -169.858 Base-Backbone interact. energy: 3.972 local terms energy: -183.724640 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -23.901 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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -302.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.076947 (E_RNA) where: Base-Base interactions energy: -151.019 where: short stacking energy: -107.432 Base-Backbone interact. energy: 1.183 local terms energy: -152.240165 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1065.004183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.004183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.004183 (E_RNA) where: Base-Base interactions energy: -748.051 where: short stacking energy: -314.383 Base-Backbone interact. energy: -0.952 local terms energy: -316.000657 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -92.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -985.511753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.511753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.511753 (E_RNA) where: Base-Base interactions energy: -695.142 where: short stacking energy: -295.954 Base-Backbone interact. energy: -2.848 local terms energy: -287.521920 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -87.897 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -969.748486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.748486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.748486 (E_RNA) where: Base-Base interactions energy: -681.336 where: short stacking energy: -280.772 Base-Backbone interact. energy: -0.909 local terms energy: -287.503449 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -92.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -918.952906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.952906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.952906 (E_RNA) where: Base-Base interactions energy: -636.695 where: short stacking energy: -254.943 Base-Backbone interact. energy: -0.179 local terms energy: -282.079114 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -938.191990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.191990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.191990 (E_RNA) where: Base-Base interactions energy: -667.245 where: short stacking energy: -271.315 Base-Backbone interact. energy: 0.836 local terms energy: -271.783394 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -809.294270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.294270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.294270 (E_RNA) where: Base-Base interactions energy: -583.112 where: short stacking energy: -237.364 Base-Backbone interact. energy: 0.288 local terms energy: -226.470346 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -748.816320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.816320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.816320 (E_RNA) where: Base-Base interactions energy: -511.215 where: short stacking energy: -223.489 Base-Backbone interact. energy: -1.984 local terms energy: -235.617718 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -656.055990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.055990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.055990 (E_RNA) where: Base-Base interactions energy: -454.389 where: short stacking energy: -193.409 Base-Backbone interact. energy: -1.220 local terms energy: -200.446174 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -540.674654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674654 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.542 local terms energy: -200.781654 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -28.432 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -259.392565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.392565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.392565 (E_RNA) where: Base-Base interactions energy: -90.623 where: short stacking energy: -78.090 Base-Backbone interact. energy: 1.773 local terms energy: -170.543063 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1065.911028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.911028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.911028 (E_RNA) where: Base-Base interactions energy: -757.349 where: short stacking energy: -318.843 Base-Backbone interact. energy: -0.514 local terms energy: -308.047934 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -996.146145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.146145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.146145 (E_RNA) where: Base-Base interactions energy: -697.041 where: short stacking energy: -291.637 Base-Backbone interact. energy: -1.806 local terms energy: -297.298768 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -89.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -973.449864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.449864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.449864 (E_RNA) where: Base-Base interactions energy: -684.418 where: short stacking energy: -299.010 Base-Backbone interact. energy: -0.281 local terms energy: -288.750308 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -88.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -957.679931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.679931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.679931 (E_RNA) where: Base-Base interactions energy: -669.465 where: short stacking energy: -282.466 Base-Backbone interact. energy: -0.170 local terms energy: -288.044288 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -80.357 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -910.376753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.376753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.376753 (E_RNA) where: Base-Base interactions energy: -628.572 where: short stacking energy: -269.333 Base-Backbone interact. energy: 0.750 local terms energy: -282.555033 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -64.617 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -847.694408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.694408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.694408 (E_RNA) where: Base-Base interactions energy: -570.899 where: short stacking energy: -261.268 Base-Backbone interact. energy: -1.303 local terms energy: -275.491929 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -72.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -754.736117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.736117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.736117 (E_RNA) where: Base-Base interactions energy: -507.943 where: short stacking energy: -224.894 Base-Backbone interact. energy: -0.884 local terms energy: -245.909118 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -69.028 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -693.969459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969459 (E_RNA) where: Base-Base interactions energy: -461.398 where: short stacking energy: -215.001 Base-Backbone interact. energy: -2.376 local terms energy: -230.195631 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -58.430 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -530.094462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094462 (E_RNA) where: Base-Base interactions energy: -326.527 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.672 local terms energy: -202.894926 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -247.956602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.956602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.956602 (E_RNA) where: Base-Base interactions energy: -93.706 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.700 local terms energy: -153.551039 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -26.590 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1064.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.488485 (E_RNA) where: Base-Base interactions energy: -746.117 where: short stacking energy: -304.906 Base-Backbone interact. energy: -1.192 local terms energy: -317.179698 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1004.005067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.005067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.005067 (E_RNA) where: Base-Base interactions energy: -710.493 where: short stacking energy: -309.567 Base-Backbone interact. energy: -1.632 local terms energy: -291.879644 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -64.467 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -86.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -968.976839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.976839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.976839 (E_RNA) where: Base-Base interactions energy: -675.117 where: short stacking energy: -297.653 Base-Backbone interact. energy: -0.048 local terms energy: -293.811120 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -86.460 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -948.802156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.802156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.802156 (E_RNA) where: Base-Base interactions energy: -669.701 where: short stacking energy: -272.258 Base-Backbone interact. energy: -1.577 local terms energy: -277.524012 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -77.223 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: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -850.123103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.123103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.123103 (E_RNA) where: Base-Base interactions energy: -591.706 where: short stacking energy: -259.521 Base-Backbone interact. energy: -0.742 local terms energy: -257.674719 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -843.199831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.199831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.199831 (E_RNA) where: Base-Base interactions energy: -596.174 where: short stacking energy: -239.154 Base-Backbone interact. energy: 0.811 local terms energy: -247.836141 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -762.001303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.001303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.001303 (E_RNA) where: Base-Base interactions energy: -516.196 where: short stacking energy: -226.469 Base-Backbone interact. energy: -0.965 local terms energy: -244.840003 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -677.564421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.564421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.564421 (E_RNA) where: Base-Base interactions energy: -464.534 where: short stacking energy: -195.102 Base-Backbone interact. energy: -1.200 local terms energy: -211.830336 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -547.338463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338463 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -161.415 Base-Backbone interact. energy: -1.151 local terms energy: -191.578113 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -250.102035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.102035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.102035 (E_RNA) where: Base-Base interactions energy: -102.386 where: short stacking energy: -97.387 Base-Backbone interact. energy: 0.071 local terms energy: -147.787091 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1056.984306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.984306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.984306 (E_RNA) where: Base-Base interactions energy: -758.992 where: short stacking energy: -310.887 Base-Backbone interact. energy: -1.025 local terms energy: -296.967301 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -93.580 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -995.997859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.997859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.997859 (E_RNA) where: Base-Base interactions energy: -684.868 where: short stacking energy: -302.266 Base-Backbone interact. energy: -1.231 local terms energy: -309.898763 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -88.529 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -980.805385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.805385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.805385 (E_RNA) where: Base-Base interactions energy: -686.958 where: short stacking energy: -283.354 Base-Backbone interact. energy: -0.923 local terms energy: -292.924650 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -78.988 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: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -946.233132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.233132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.233132 (E_RNA) where: Base-Base interactions energy: -663.000 where: short stacking energy: -284.654 Base-Backbone interact. energy: -1.242 local terms energy: -281.991473 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -78.325 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: 451 Temperature: 1.100000 Total energy: -817.330316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.330316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.330316 (E_RNA) where: Base-Base interactions energy: -547.836 where: short stacking energy: -235.594 Base-Backbone interact. energy: -2.225 local terms energy: -267.269313 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -853.780093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.780093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.780093 (E_RNA) where: Base-Base interactions energy: -611.575 where: short stacking energy: -264.891 Base-Backbone interact. energy: 1.988 local terms energy: -244.193074 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -742.546973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.546973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.546973 (E_RNA) where: Base-Base interactions energy: -497.738 where: short stacking energy: -225.420 Base-Backbone interact. energy: 1.142 local terms energy: -245.950468 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -684.938080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.938080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.938080 (E_RNA) where: Base-Base interactions energy: -460.830 where: short stacking energy: -210.717 Base-Backbone interact. energy: -0.508 local terms energy: -223.599659 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -579.791978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791978 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -158.504 Base-Backbone interact. energy: 3.526 local terms energy: -217.882697 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -25.372 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -246.786754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.786754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.786754 (E_RNA) where: Base-Base interactions energy: -96.659 where: short stacking energy: -80.154 Base-Backbone interact. energy: -1.214 local terms energy: -148.914178 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1050.036373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.036373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.036373 (E_RNA) where: Base-Base interactions energy: -740.097 where: short stacking energy: -301.275 Base-Backbone interact. energy: -0.522 local terms energy: -309.417089 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -90.891 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1001.698282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.698282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.698282 (E_RNA) where: Base-Base interactions energy: -704.756 where: short stacking energy: -307.289 Base-Backbone interact. energy: -1.016 local terms energy: -295.926880 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -95.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -962.119314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.119314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.119314 (E_RNA) where: Base-Base interactions energy: -666.662 where: short stacking energy: -279.872 Base-Backbone interact. energy: -0.342 local terms energy: -295.115441 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -82.629 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: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -920.198907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.198907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.198907 (E_RNA) where: Base-Base interactions energy: -643.590 where: short stacking energy: -268.204 Base-Backbone interact. energy: -1.981 local terms energy: -274.628287 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -72.152 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -859.579884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.579884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.579884 (E_RNA) where: Base-Base interactions energy: -599.577 where: short stacking energy: -242.401 Base-Backbone interact. energy: 1.000 local terms energy: -261.002195 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -810.307755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.307755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.307755 (E_RNA) where: Base-Base interactions energy: -560.427 where: short stacking energy: -245.369 Base-Backbone interact. energy: -1.625 local terms energy: -248.255932 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -69.334 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -775.036723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.036723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.036723 (E_RNA) where: Base-Base interactions energy: -544.139 where: short stacking energy: -234.950 Base-Backbone interact. energy: 0.312 local terms energy: -231.210025 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -686.481832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.481832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.481832 (E_RNA) where: Base-Base interactions energy: -459.589 where: short stacking energy: -200.421 Base-Backbone interact. energy: -1.901 local terms energy: -224.992101 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -541.154598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154598 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -151.515 Base-Backbone interact. energy: 3.816 local terms energy: -194.565989 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -240.480368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.480368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.480368 (E_RNA) where: Base-Base interactions energy: -82.224 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.144 local terms energy: -158.112607 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: 7.539 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1056.246194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.246194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.246194 (E_RNA) where: Base-Base interactions energy: -740.321 where: short stacking energy: -308.815 Base-Backbone interact. energy: 2.614 local terms energy: -318.539663 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -92.266 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1009.702415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.702415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.702415 (E_RNA) where: Base-Base interactions energy: -730.727 where: short stacking energy: -300.904 Base-Backbone interact. energy: -2.032 local terms energy: -276.943444 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -67.866 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -984.685033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.685033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.685033 (E_RNA) where: Base-Base interactions energy: -707.896 where: short stacking energy: -296.549 Base-Backbone interact. energy: 3.456 local terms energy: -280.244387 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -85.519 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -934.707813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.707813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.707813 (E_RNA) where: Base-Base interactions energy: -673.317 where: short stacking energy: -284.287 Base-Backbone interact. energy: -1.499 local terms energy: -259.891623 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -79.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -870.247130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.247130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.247130 (E_RNA) where: Base-Base interactions energy: -604.412 where: short stacking energy: -261.426 Base-Backbone interact. energy: -1.123 local terms energy: -264.712953 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -71.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -826.102657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.102657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.102657 (E_RNA) where: Base-Base interactions energy: -564.066 where: short stacking energy: -239.445 Base-Backbone interact. energy: -1.081 local terms energy: -260.955265 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -774.531036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.531036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.531036 (E_RNA) where: Base-Base interactions energy: -525.469 where: short stacking energy: -221.918 Base-Backbone interact. energy: -1.488 local terms energy: -247.574189 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -61.506 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -691.729574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.729574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.729574 (E_RNA) where: Base-Base interactions energy: -467.677 where: short stacking energy: -200.876 Base-Backbone interact. energy: -0.354 local terms energy: -223.698749 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -570.131787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131787 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -160.814 Base-Backbone interact. energy: 1.239 local terms energy: -219.550751 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -265.292893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.292893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.292893 (E_RNA) where: Base-Base interactions energy: -117.929 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.391 local terms energy: -146.973203 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -0.231 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1059.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.351612 (E_RNA) where: Base-Base interactions energy: -769.026 where: short stacking energy: -305.329 Base-Backbone interact. energy: 2.689 local terms energy: -293.014407 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -86.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1004.759707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.759707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.759707 (E_RNA) where: Base-Base interactions energy: -703.827 where: short stacking energy: -294.022 Base-Backbone interact. energy: -1.866 local terms energy: -299.066424 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -82.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -975.452071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.452071 (E_RNA) where: Base-Base interactions energy: -689.680 where: short stacking energy: -280.140 Base-Backbone interact. energy: -0.126 local terms energy: -285.645958 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -86.892 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -941.670754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.670754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.670754 (E_RNA) where: Base-Base interactions energy: -661.665 where: short stacking energy: -271.478 Base-Backbone interact. energy: -1.832 local terms energy: -278.173397 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -77.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -878.928243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.928243 (E_RNA) where: Base-Base interactions energy: -614.300 where: short stacking energy: -261.328 Base-Backbone interact. energy: -0.995 local terms energy: -263.633356 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -73.867 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -824.109420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.109420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.109420 (E_RNA) where: Base-Base interactions energy: -555.484 where: short stacking energy: -244.126 Base-Backbone interact. energy: -1.441 local terms energy: -267.184351 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -740.795834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.795834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.795834 (E_RNA) where: Base-Base interactions energy: -488.194 where: short stacking energy: -202.239 Base-Backbone interact. energy: -0.831 local terms energy: -251.770808 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -55.189 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -704.170364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.170364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.170364 (E_RNA) where: Base-Base interactions energy: -483.928 where: short stacking energy: -206.596 Base-Backbone interact. energy: -2.247 local terms energy: -217.995298 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -511.179787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.179787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.179787 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.016 local terms energy: -173.340405 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -30.782 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -250.223141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.223141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.223141 (E_RNA) where: Base-Base interactions energy: -118.085 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.277 local terms energy: -131.860991 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: 3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1050.637583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.637583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.637583 (E_RNA) where: Base-Base interactions energy: -736.450 where: short stacking energy: -317.711 Base-Backbone interact. energy: -1.337 local terms energy: -312.850856 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -93.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1001.766679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.766679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.766679 (E_RNA) where: Base-Base interactions energy: -699.191 where: short stacking energy: -287.565 Base-Backbone interact. energy: -1.864 local terms energy: -300.711870 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -85.019 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -983.908640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.908640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.908640 (E_RNA) where: Base-Base interactions energy: -702.618 where: short stacking energy: -311.659 Base-Backbone interact. energy: -2.148 local terms energy: -279.142831 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -91.153 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -954.490830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.490830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.490830 (E_RNA) where: Base-Base interactions energy: -676.987 where: short stacking energy: -291.939 Base-Backbone interact. energy: -2.261 local terms energy: -275.243144 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -80.661 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: 455 Temperature: 1.100000 Total energy: -877.724663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.724663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.724663 (E_RNA) where: Base-Base interactions energy: -617.221 where: short stacking energy: -263.255 Base-Backbone interact. energy: -0.984 local terms energy: -259.519850 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -853.836108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.836108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.836108 (E_RNA) where: Base-Base interactions energy: -597.397 where: short stacking energy: -266.884 Base-Backbone interact. energy: -1.656 local terms energy: -254.782689 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -736.171857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.171857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.171857 (E_RNA) where: Base-Base interactions energy: -491.680 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.359 local terms energy: -244.132598 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -54.391 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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -689.827963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.827963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.827963 (E_RNA) where: Base-Base interactions energy: -458.604 where: short stacking energy: -216.266 Base-Backbone interact. energy: 1.577 local terms energy: -232.800493 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -456.636273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.636273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.636273 (E_RNA) where: Base-Base interactions energy: -287.672 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.632 local terms energy: -168.332225 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -10.513 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: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -269.575676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.575676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.575676 (E_RNA) where: Base-Base interactions energy: -102.414 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.967 local terms energy: -166.194345 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1019.056197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.056197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.056197 (E_RNA) where: Base-Base interactions energy: -721.274 where: short stacking energy: -299.875 Base-Backbone interact. energy: -1.586 local terms energy: -296.196170 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -84.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1037.717089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.717089 (E_RNA) where: Base-Base interactions energy: -741.495 where: short stacking energy: -320.008 Base-Backbone interact. energy: -0.899 local terms energy: -295.323116 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -979.345453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.345453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.345453 (E_RNA) where: Base-Base interactions energy: -689.995 where: short stacking energy: -281.999 Base-Backbone interact. energy: -3.447 local terms energy: -285.902864 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -82.804 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -980.535453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.535453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.535453 (E_RNA) where: Base-Base interactions energy: -687.264 where: short stacking energy: -297.927 Base-Backbone interact. energy: 0.660 local terms energy: -293.930658 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -87.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -881.531764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.531764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.531764 (E_RNA) where: Base-Base interactions energy: -630.912 where: short stacking energy: -264.538 Base-Backbone interact. energy: -1.729 local terms energy: -248.890788 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -75.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -852.137350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.137350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.137350 (E_RNA) where: Base-Base interactions energy: -604.862 where: short stacking energy: -253.803 Base-Backbone interact. energy: -0.463 local terms energy: -246.812203 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -768.710228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.710228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.710228 (E_RNA) where: Base-Base interactions energy: -528.955 where: short stacking energy: -221.898 Base-Backbone interact. energy: -2.486 local terms energy: -237.269528 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -56.006 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -680.348587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.348587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.348587 (E_RNA) where: Base-Base interactions energy: -451.561 where: short stacking energy: -215.229 Base-Backbone interact. energy: -2.356 local terms energy: -226.432011 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -460.624451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.624451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.624451 (E_RNA) where: Base-Base interactions energy: -281.901 where: short stacking energy: -121.661 Base-Backbone interact. energy: -1.601 local terms energy: -177.123007 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -265.391834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.391834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.391834 (E_RNA) where: Base-Base interactions energy: -118.631 where: short stacking energy: -95.812 Base-Backbone interact. energy: 0.252 local terms energy: -147.012556 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1021.529871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.529871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.529871 (E_RNA) where: Base-Base interactions energy: -702.047 where: short stacking energy: -286.614 Base-Backbone interact. energy: -1.858 local terms energy: -317.624258 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -86.653 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1022.076281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.076281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.076281 (E_RNA) where: Base-Base interactions energy: -718.914 where: short stacking energy: -303.487 Base-Backbone interact. energy: -0.256 local terms energy: -302.907115 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -91.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -967.415540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.415540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.415540 (E_RNA) where: Base-Base interactions energy: -688.389 where: short stacking energy: -273.663 Base-Backbone interact. energy: 3.238 local terms energy: -282.264942 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -75.667 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: 457 Temperature: 1.050000 Total energy: -966.466481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.466481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.466481 (E_RNA) where: Base-Base interactions energy: -675.390 where: short stacking energy: -284.298 Base-Backbone interact. energy: -2.895 local terms energy: -288.182336 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -87.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -893.286411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.286411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.286411 (E_RNA) where: Base-Base interactions energy: -617.736 where: short stacking energy: -270.587 Base-Backbone interact. energy: 1.002 local terms energy: -276.553057 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -80.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -865.041562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.041562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.041562 (E_RNA) where: Base-Base interactions energy: -610.403 where: short stacking energy: -276.663 Base-Backbone interact. energy: 0.057 local terms energy: -254.695069 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -747.814386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.814386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.814386 (E_RNA) where: Base-Base interactions energy: -514.566 where: short stacking energy: -225.024 Base-Backbone interact. energy: -2.227 local terms energy: -231.020742 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -678.888356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.888356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.888356 (E_RNA) where: Base-Base interactions energy: -469.114 where: short stacking energy: -213.650 Base-Backbone interact. energy: -0.970 local terms energy: -208.804562 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -527.927040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.927040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.927040 (E_RNA) where: Base-Base interactions energy: -340.115 where: short stacking energy: -154.276 Base-Backbone interact. energy: 4.499 local terms energy: -192.310841 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -34.264 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: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -247.647576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.647576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.647576 (E_RNA) where: Base-Base interactions energy: -112.042 where: short stacking energy: -92.161 Base-Backbone interact. energy: 2.120 local terms energy: -137.725881 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -0.495 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1046.250981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.250981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.250981 (E_RNA) where: Base-Base interactions energy: -742.300 where: short stacking energy: -315.328 Base-Backbone interact. energy: -2.032 local terms energy: -301.918467 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -90.035 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -988.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.973258 (E_RNA) where: Base-Base interactions energy: -685.082 where: short stacking energy: -288.606 Base-Backbone interact. energy: -1.397 local terms energy: -302.495011 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -965.010464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.010464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.010464 (E_RNA) where: Base-Base interactions energy: -667.742 where: short stacking energy: -283.856 Base-Backbone interact. energy: -2.432 local terms energy: -294.836634 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -89.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -933.530461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.530461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.530461 (E_RNA) where: Base-Base interactions energy: -643.883 where: short stacking energy: -260.748 Base-Backbone interact. energy: -2.576 local terms energy: -287.071860 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -75.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -859.373463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.373463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.373463 (E_RNA) where: Base-Base interactions energy: -596.023 where: short stacking energy: -262.174 Base-Backbone interact. energy: -1.617 local terms energy: -261.733290 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -825.048707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.048707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.048707 (E_RNA) where: Base-Base interactions energy: -569.684 where: short stacking energy: -247.157 Base-Backbone interact. energy: -1.404 local terms energy: -253.960531 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -76.131 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -761.581682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.581682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.581682 (E_RNA) where: Base-Base interactions energy: -529.863 where: short stacking energy: -217.311 Base-Backbone interact. energy: -0.552 local terms energy: -231.167116 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -58.986 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -674.830946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.830946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.830946 (E_RNA) where: Base-Base interactions energy: -460.389 where: short stacking energy: -196.095 Base-Backbone interact. energy: -0.171 local terms energy: -214.271082 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -526.700586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.700586 (E_RNA) where: Base-Base interactions energy: -327.365 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.923 local terms energy: -198.412234 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -30.110 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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -252.831657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.831657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.831657 (E_RNA) where: Base-Base interactions energy: -100.286 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.220 local terms energy: -152.326041 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1041.690214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.690214 (E_RNA) where: Base-Base interactions energy: -732.946 where: short stacking energy: -298.705 Base-Backbone interact. energy: 0.250 local terms energy: -308.994733 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -986.533702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.533702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.533702 (E_RNA) where: Base-Base interactions energy: -677.185 where: short stacking energy: -290.602 Base-Backbone interact. energy: -4.096 local terms energy: -305.252137 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -84.091 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -972.759443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.759443 (E_RNA) where: Base-Base interactions energy: -669.732 where: short stacking energy: -287.196 Base-Backbone interact. energy: -0.694 local terms energy: -302.333148 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -91.198 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -954.338705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.338705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.338705 (E_RNA) where: Base-Base interactions energy: -668.902 where: short stacking energy: -262.647 Base-Backbone interact. energy: -0.584 local terms energy: -284.853050 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -83.290 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -876.812155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.812155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.812155 (E_RNA) where: Base-Base interactions energy: -611.912 where: short stacking energy: -261.701 Base-Backbone interact. energy: -5.015 local terms energy: -259.885264 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -833.548044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.548044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.548044 (E_RNA) where: Base-Base interactions energy: -578.675 where: short stacking energy: -240.398 Base-Backbone interact. energy: 1.181 local terms energy: -256.054140 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -62.059 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -765.285829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.285829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.285829 (E_RNA) where: Base-Base interactions energy: -503.946 where: short stacking energy: -232.804 Base-Backbone interact. energy: 0.056 local terms energy: -261.395808 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -61.908 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: 459 Temperature: 1.250000 Total energy: -711.174746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.174746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.174746 (E_RNA) where: Base-Base interactions energy: -490.074 where: short stacking energy: -199.464 Base-Backbone interact. energy: 2.197 local terms energy: -223.297246 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -40.311 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -486.446626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.446626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446626 (E_RNA) where: Base-Base interactions energy: -286.985 where: short stacking energy: -155.730 Base-Backbone interact. energy: -1.089 local terms energy: -198.372894 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -256.264845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.264845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.264845 (E_RNA) where: Base-Base interactions energy: -98.791 where: short stacking energy: -65.149 Base-Backbone interact. energy: 0.178 local terms energy: -157.651674 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: 1.672 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1038.544420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.544420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.544420 (E_RNA) where: Base-Base interactions energy: -732.848 where: short stacking energy: -303.856 Base-Backbone interact. energy: -0.097 local terms energy: -305.599495 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -85.560 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: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -968.132994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.132994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.132994 (E_RNA) where: Base-Base interactions energy: -679.339 where: short stacking energy: -288.184 Base-Backbone interact. energy: 0.979 local terms energy: -289.772273 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -84.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -943.944641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.944641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.944641 (E_RNA) where: Base-Base interactions energy: -670.291 where: short stacking energy: -274.854 Base-Backbone interact. energy: -1.052 local terms energy: -272.601082 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -953.736948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.736948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.736948 (E_RNA) where: Base-Base interactions energy: -668.680 where: short stacking energy: -288.019 Base-Backbone interact. energy: -2.099 local terms energy: -282.957884 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -86.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -872.003905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.003905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.003905 (E_RNA) where: Base-Base interactions energy: -608.246 where: short stacking energy: -266.170 Base-Backbone interact. energy: -1.004 local terms energy: -262.753695 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -826.498731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.498731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.498731 (E_RNA) where: Base-Base interactions energy: -561.735 where: short stacking energy: -248.726 Base-Backbone interact. energy: -0.725 local terms energy: -264.038777 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -70.508 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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -735.882447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.882447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.882447 (E_RNA) where: Base-Base interactions energy: -485.103 where: short stacking energy: -212.772 Base-Backbone interact. energy: -2.955 local terms energy: -247.824153 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -52.886 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -674.432572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.432572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.432572 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -194.004 Base-Backbone interact. energy: 2.067 local terms energy: -224.708485 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -499.077994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.077994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077994 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.044 local terms energy: -172.585700 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -28.730 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: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -250.704687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.704687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.704687 (E_RNA) where: Base-Base interactions energy: -85.841 where: short stacking energy: -83.094 Base-Backbone interact. energy: -1.714 local terms energy: -163.149822 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1039.091595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.091595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.091595 (E_RNA) where: Base-Base interactions energy: -747.649 where: short stacking energy: -316.268 Base-Backbone interact. energy: -0.326 local terms energy: -291.116600 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -983.210058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.210058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.210058 (E_RNA) where: Base-Base interactions energy: -674.953 where: short stacking energy: -294.538 Base-Backbone interact. energy: -1.440 local terms energy: -306.817607 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -92.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -971.006405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.006405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.006405 (E_RNA) where: Base-Base interactions energy: -661.254 where: short stacking energy: -277.449 Base-Backbone interact. energy: -0.508 local terms energy: -309.244762 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -84.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -943.255095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.255095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.255095 (E_RNA) where: Base-Base interactions energy: -668.722 where: short stacking energy: -285.078 Base-Backbone interact. energy: -1.310 local terms energy: -273.223083 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -891.600617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.600617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.600617 (E_RNA) where: Base-Base interactions energy: -644.193 where: short stacking energy: -267.034 Base-Backbone interact. energy: -1.133 local terms energy: -246.274059 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -74.828 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -840.909011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.909011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.909011 (E_RNA) where: Base-Base interactions energy: -582.839 where: short stacking energy: -253.121 Base-Backbone interact. energy: 0.276 local terms energy: -258.345873 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -747.501605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.501605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.501605 (E_RNA) where: Base-Base interactions energy: -494.716 where: short stacking energy: -219.114 Base-Backbone interact. energy: 1.175 local terms energy: -253.960757 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -671.385471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.385471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.385471 (E_RNA) where: Base-Base interactions energy: -448.027 where: short stacking energy: -201.389 Base-Backbone interact. energy: -1.954 local terms energy: -221.405050 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -52.529 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -545.385263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.385263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385263 (E_RNA) where: Base-Base interactions energy: -344.196 where: short stacking energy: -152.100 Base-Backbone interact. energy: 0.392 local terms energy: -201.581451 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -39.362 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -241.607998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.607998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.607998 (E_RNA) where: Base-Base interactions energy: -83.342 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.394 local terms energy: -157.871964 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1034.118935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.118935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.118935 (E_RNA) where: Base-Base interactions energy: -729.222 where: short stacking energy: -289.474 Base-Backbone interact. energy: 0.531 local terms energy: -305.428151 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -91.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -987.302494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.302494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.302494 (E_RNA) where: Base-Base interactions energy: -718.475 where: short stacking energy: -307.772 Base-Backbone interact. energy: -0.933 local terms energy: -267.893837 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -83.107 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: 462 Temperature: 1.000000 Total energy: -966.428507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.428507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.428507 (E_RNA) where: Base-Base interactions energy: -683.884 where: short stacking energy: -288.480 Base-Backbone interact. energy: -0.497 local terms energy: -282.046969 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -80.049 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -931.950599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.950599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.950599 (E_RNA) where: Base-Base interactions energy: -644.051 where: short stacking energy: -280.861 Base-Backbone interact. energy: -1.172 local terms energy: -286.727668 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -82.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -893.757752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.757752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.757752 (E_RNA) where: Base-Base interactions energy: -632.874 where: short stacking energy: -257.341 Base-Backbone interact. energy: -0.898 local terms energy: -259.985236 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -812.820531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.820531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.820531 (E_RNA) where: Base-Base interactions energy: -562.399 where: short stacking energy: -240.812 Base-Backbone interact. energy: 1.375 local terms energy: -251.796936 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -707.329201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.329201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.329201 (E_RNA) where: Base-Base interactions energy: -483.372 where: short stacking energy: -208.767 Base-Backbone interact. energy: -2.322 local terms energy: -221.634582 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -57.560 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -662.048872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.048872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.048872 (E_RNA) where: Base-Base interactions energy: -445.145 where: short stacking energy: -198.748 Base-Backbone interact. energy: -3.093 local terms energy: -213.810477 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -507.150746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.150746 (E_RNA) where: Base-Base interactions energy: -327.712 where: short stacking energy: -172.904 Base-Backbone interact. energy: 0.880 local terms energy: -180.319508 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -31.936 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -273.541019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.541019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.541019 (E_RNA) where: Base-Base interactions energy: -106.129 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.493 local terms energy: -166.918896 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: 5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1045.135903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.135903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.135903 (E_RNA) where: Base-Base interactions energy: -742.679 where: short stacking energy: -315.746 Base-Backbone interact. energy: -0.758 local terms energy: -301.699370 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -95.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -985.663684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.663684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.663684 (E_RNA) where: Base-Base interactions energy: -691.725 where: short stacking energy: -288.632 Base-Backbone interact. energy: -2.387 local terms energy: -291.551308 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -81.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -986.318325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.318325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.318325 (E_RNA) where: Base-Base interactions energy: -687.292 where: short stacking energy: -292.923 Base-Backbone interact. energy: -1.260 local terms energy: -297.766004 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -88.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -961.854470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.854470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.854470 (E_RNA) where: Base-Base interactions energy: -672.940 where: short stacking energy: -294.413 Base-Backbone interact. energy: -1.910 local terms energy: -287.003966 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -86.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -898.825637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.825637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.825637 (E_RNA) where: Base-Base interactions energy: -626.888 where: short stacking energy: -261.330 Base-Backbone interact. energy: 0.209 local terms energy: -272.146827 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -847.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.926942 (E_RNA) where: Base-Base interactions energy: -582.818 where: short stacking energy: -257.431 Base-Backbone interact. energy: -2.187 local terms energy: -262.922560 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -697.886417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.886417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.886417 (E_RNA) where: Base-Base interactions energy: -462.639 where: short stacking energy: -212.173 Base-Backbone interact. energy: -1.537 local terms energy: -233.710472 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -664.192571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.192571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.192571 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -197.111 Base-Backbone interact. energy: -1.483 local terms energy: -221.662576 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -526.241065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.241065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241065 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -157.887 Base-Backbone interact. energy: 1.436 local terms energy: -199.699808 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -271.146963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.146963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.146963 (E_RNA) where: Base-Base interactions energy: -110.924 where: short stacking energy: -104.545 Base-Backbone interact. energy: 5.442 local terms energy: -165.665231 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1059.960593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.960593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.960593 (E_RNA) where: Base-Base interactions energy: -749.129 where: short stacking energy: -313.241 Base-Backbone interact. energy: -0.764 local terms energy: -310.066924 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -68.784 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -92.958 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -981.256608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.256608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.256608 (E_RNA) where: Base-Base interactions energy: -677.584 where: short stacking energy: -264.107 Base-Backbone interact. energy: -4.052 local terms energy: -299.620585 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -77.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -980.350198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.350198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.350198 (E_RNA) where: Base-Base interactions energy: -669.172 where: short stacking energy: -283.060 Base-Backbone interact. energy: -2.145 local terms energy: -309.032495 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -89.861 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -965.143100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.143100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.143100 (E_RNA) where: Base-Base interactions energy: -688.271 where: short stacking energy: -302.279 Base-Backbone interact. energy: -1.883 local terms energy: -274.988460 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -89.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -850.343054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.343054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.343054 (E_RNA) where: Base-Base interactions energy: -585.256 where: short stacking energy: -243.621 Base-Backbone interact. energy: -1.959 local terms energy: -263.127860 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -60.352 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -856.351836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.351836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.351836 (E_RNA) where: Base-Base interactions energy: -592.825 where: short stacking energy: -249.969 Base-Backbone interact. energy: 0.742 local terms energy: -264.269323 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -672.098981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.098981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.098981 (E_RNA) where: Base-Base interactions energy: -448.768 where: short stacking energy: -184.716 Base-Backbone interact. energy: -3.478 local terms energy: -219.852717 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -37.242 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -668.802822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.802822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.802822 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -190.475 Base-Backbone interact. energy: -1.462 local terms energy: -226.554364 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -34.750 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: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -526.394224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.394224 (E_RNA) where: Base-Base interactions energy: -320.313 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.578 local terms energy: -205.503553 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -277.928146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.928146 (E_RNA) where: Base-Base interactions energy: -119.474 where: short stacking energy: -114.185 Base-Backbone interact. energy: 1.189 local terms energy: -159.642978 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1048.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.956736 (E_RNA) where: Base-Base interactions energy: -746.086 where: short stacking energy: -315.069 Base-Backbone interact. energy: -0.532 local terms energy: -302.338295 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -92.308 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -981.835311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.835311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.835311 (E_RNA) where: Base-Base interactions energy: -700.653 where: short stacking energy: -286.736 Base-Backbone interact. energy: -1.649 local terms energy: -279.532993 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -77.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -975.498480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.498480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.498480 (E_RNA) where: Base-Base interactions energy: -682.675 where: short stacking energy: -285.824 Base-Backbone interact. energy: -2.080 local terms energy: -290.743247 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -84.009 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -963.510181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.510181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.510181 (E_RNA) where: Base-Base interactions energy: -679.469 where: short stacking energy: -289.475 Base-Backbone interact. energy: -1.514 local terms energy: -282.527151 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -88.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -867.918094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.918094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.918094 (E_RNA) where: Base-Base interactions energy: -587.203 where: short stacking energy: -261.446 Base-Backbone interact. energy: -2.364 local terms energy: -278.350674 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -72.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -873.105260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.105260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.105260 (E_RNA) where: Base-Base interactions energy: -611.741 where: short stacking energy: -268.912 Base-Backbone interact. energy: -0.416 local terms energy: -260.947739 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -79.566 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -702.583903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.583903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.583903 (E_RNA) where: Base-Base interactions energy: -469.249 where: short stacking energy: -196.553 Base-Backbone interact. energy: 0.375 local terms energy: -233.709338 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -619.370161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.370161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.370161 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.087 local terms energy: -223.760680 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -40.678 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -545.444905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444905 (E_RNA) where: Base-Base interactions energy: -347.883 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.973 local terms energy: -196.588769 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -278.928471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.928471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.928471 (E_RNA) where: Base-Base interactions energy: -109.844 where: short stacking energy: -96.892 Base-Backbone interact. energy: -0.076 local terms energy: -169.008494 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1052.468994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.468994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.468994 (E_RNA) where: Base-Base interactions energy: -741.261 where: short stacking energy: -303.374 Base-Backbone interact. energy: -1.119 local terms energy: -310.089058 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -94.554 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -995.541030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.541030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.541030 (E_RNA) where: Base-Base interactions energy: -691.404 where: short stacking energy: -290.174 Base-Backbone interact. energy: -2.176 local terms energy: -301.960705 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -80.945 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -980.602094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.602094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.602094 (E_RNA) where: Base-Base interactions energy: -685.396 where: short stacking energy: -284.993 Base-Backbone interact. energy: -0.806 local terms energy: -294.400683 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -86.468 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -973.969756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.969756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.969756 (E_RNA) where: Base-Base interactions energy: -682.969 where: short stacking energy: -281.892 Base-Backbone interact. energy: -0.756 local terms energy: -290.244241 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -83.261 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: 466 Temperature: 1.100000 Total energy: -887.162537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.162537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.162537 (E_RNA) where: Base-Base interactions energy: -614.816 where: short stacking energy: -261.697 Base-Backbone interact. energy: -1.054 local terms energy: -271.292130 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -839.795647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.795647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.795647 (E_RNA) where: Base-Base interactions energy: -583.220 where: short stacking energy: -241.058 Base-Backbone interact. energy: -1.980 local terms energy: -254.595612 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -67.059 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -692.756272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.756272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.756272 (E_RNA) where: Base-Base interactions energy: -477.723 where: short stacking energy: -214.364 Base-Backbone interact. energy: 3.422 local terms energy: -218.455442 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -35.752 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -629.167952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.167952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.167952 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -179.974 Base-Backbone interact. energy: 0.751 local terms energy: -209.193505 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -496.052225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.052225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052225 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.722 local terms energy: -188.135010 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -31.514 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -256.152884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.152884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.152884 (E_RNA) where: Base-Base interactions energy: -96.239 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.296 local terms energy: -159.617070 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: 9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1026.336913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.336913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.336913 (E_RNA) where: Base-Base interactions energy: -718.679 where: short stacking energy: -294.508 Base-Backbone interact. energy: -1.683 local terms energy: -305.974499 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -88.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -993.110052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.110052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.110052 (E_RNA) where: Base-Base interactions energy: -694.925 where: short stacking energy: -302.335 Base-Backbone interact. energy: -1.360 local terms energy: -296.825061 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -88.070 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -983.030339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.030339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.030339 (E_RNA) where: Base-Base interactions energy: -692.383 where: short stacking energy: -289.984 Base-Backbone interact. energy: -3.185 local terms energy: -287.462631 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -943.873834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.873834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.873834 (E_RNA) where: Base-Base interactions energy: -664.983 where: short stacking energy: -277.348 Base-Backbone interact. energy: -2.115 local terms energy: -276.775602 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -873.635928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.635928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.635928 (E_RNA) where: Base-Base interactions energy: -606.993 where: short stacking energy: -251.982 Base-Backbone interact. energy: -0.299 local terms energy: -266.343348 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -802.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.585505 (E_RNA) where: Base-Base interactions energy: -545.242 where: short stacking energy: -231.063 Base-Backbone interact. energy: -1.595 local terms energy: -255.747702 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -719.906160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.906160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.906160 (E_RNA) where: Base-Base interactions energy: -495.328 where: short stacking energy: -231.289 Base-Backbone interact. energy: -1.034 local terms energy: -223.544542 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -52.526 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -655.526394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.526394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.526394 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -192.403 Base-Backbone interact. energy: 1.887 local terms energy: -228.247765 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -544.649279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649279 (E_RNA) where: Base-Base interactions energy: -350.383 where: short stacking energy: -168.898 Base-Backbone interact. energy: 1.124 local terms energy: -195.390462 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -261.387373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.387373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387373 (E_RNA) where: Base-Base interactions energy: -89.399 where: short stacking energy: -85.500 Base-Backbone interact. energy: 1.550 local terms energy: -173.538348 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: 5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1055.311645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.311645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.311645 (E_RNA) where: Base-Base interactions energy: -751.731 where: short stacking energy: -306.470 Base-Backbone interact. energy: -1.138 local terms energy: -302.442665 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -89.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1012.610285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.610285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.610285 (E_RNA) where: Base-Base interactions energy: -708.868 where: short stacking energy: -308.588 Base-Backbone interact. energy: 5.695 local terms energy: -309.437641 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -92.973 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: 468 Temperature: 1.000000 Total energy: -953.351945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.351945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.351945 (E_RNA) where: Base-Base interactions energy: -655.396 where: short stacking energy: -274.403 Base-Backbone interact. energy: -1.108 local terms energy: -296.848173 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -959.982125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.982125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.982125 (E_RNA) where: Base-Base interactions energy: -678.755 where: short stacking energy: -294.275 Base-Backbone interact. energy: -1.542 local terms energy: -279.684984 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -86.713 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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -886.608501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.608501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.608501 (E_RNA) where: Base-Base interactions energy: -616.272 where: short stacking energy: -265.394 Base-Backbone interact. energy: -2.912 local terms energy: -267.424182 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -825.331833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.331833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.331833 (E_RNA) where: Base-Base interactions energy: -565.405 where: short stacking energy: -245.581 Base-Backbone interact. energy: 0.103 local terms energy: -260.030260 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -72.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -707.891782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.891782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.891782 (E_RNA) where: Base-Base interactions energy: -489.933 where: short stacking energy: -217.645 Base-Backbone interact. energy: -0.440 local terms energy: -217.519135 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -32.871 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -599.693928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693928 (E_RNA) where: Base-Base interactions energy: -369.674 where: short stacking energy: -169.842 Base-Backbone interact. energy: 0.838 local terms energy: -230.858334 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -555.558208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558208 (E_RNA) where: Base-Base interactions energy: -349.667 where: short stacking energy: -157.151 Base-Backbone interact. energy: -2.051 local terms energy: -203.839932 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -266.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.287818 (E_RNA) where: Base-Base interactions energy: -118.629 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.750 local terms energy: -146.908901 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1055.789037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.789037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.789037 (E_RNA) where: Base-Base interactions energy: -744.468 where: short stacking energy: -305.544 Base-Backbone interact. energy: -1.528 local terms energy: -309.792705 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -86.016 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: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1025.827759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.827759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.827759 (E_RNA) where: Base-Base interactions energy: -720.264 where: short stacking energy: -323.360 Base-Backbone interact. energy: -1.171 local terms energy: -304.392706 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -95.008 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -943.380149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.380149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.380149 (E_RNA) where: Base-Base interactions energy: -660.943 where: short stacking energy: -275.700 Base-Backbone interact. energy: -1.869 local terms energy: -280.568607 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -929.366111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.366111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.366111 (E_RNA) where: Base-Base interactions energy: -656.226 where: short stacking energy: -267.281 Base-Backbone interact. energy: -1.224 local terms energy: -271.915820 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -882.077554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.077554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.077554 (E_RNA) where: Base-Base interactions energy: -616.988 where: short stacking energy: -263.553 Base-Backbone interact. energy: -0.488 local terms energy: -264.602369 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -845.816649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.816649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.816649 (E_RNA) where: Base-Base interactions energy: -593.290 where: short stacking energy: -262.854 Base-Backbone interact. energy: -2.026 local terms energy: -250.501097 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -687.304781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.304781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.304781 (E_RNA) where: Base-Base interactions energy: -453.491 where: short stacking energy: -198.544 Base-Backbone interact. energy: -0.803 local terms energy: -233.009918 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -635.294682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.294682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.294682 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -194.210 Base-Backbone interact. energy: -0.734 local terms energy: -200.903001 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -500.774997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.774997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.774997 (E_RNA) where: Base-Base interactions energy: -313.358 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.929 local terms energy: -186.487877 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -13.856 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -232.056258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.056258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.056258 (E_RNA) where: Base-Base interactions energy: -98.221 where: short stacking energy: -81.685 Base-Backbone interact. energy: 3.853 local terms energy: -137.688974 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1051.025174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.025174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.025174 (E_RNA) where: Base-Base interactions energy: -751.167 where: short stacking energy: -307.508 Base-Backbone interact. energy: -0.743 local terms energy: -299.115172 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1004.993884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.993884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.993884 (E_RNA) where: Base-Base interactions energy: -697.807 where: short stacking energy: -299.647 Base-Backbone interact. energy: -1.772 local terms energy: -305.414273 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -91.958 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -975.234356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.234356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.234356 (E_RNA) where: Base-Base interactions energy: -677.021 where: short stacking energy: -287.858 Base-Backbone interact. energy: -1.339 local terms energy: -296.873921 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -82.458 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: 470 Temperature: 1.050000 Total energy: -939.011329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.011329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.011329 (E_RNA) where: Base-Base interactions energy: -682.520 where: short stacking energy: -280.067 Base-Backbone interact. energy: -1.453 local terms energy: -255.037588 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -907.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.200881 (E_RNA) where: Base-Base interactions energy: -648.987 where: short stacking energy: -255.886 Base-Backbone interact. energy: -0.477 local terms energy: -257.736226 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -815.692467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.692467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.692467 (E_RNA) where: Base-Base interactions energy: -569.069 where: short stacking energy: -254.395 Base-Backbone interact. energy: -1.482 local terms energy: -245.141986 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -60.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -681.205488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.205488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.205488 (E_RNA) where: Base-Base interactions energy: -460.309 where: short stacking energy: -206.983 Base-Backbone interact. energy: -0.717 local terms energy: -220.178905 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -693.508104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.508104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.508104 (E_RNA) where: Base-Base interactions energy: -474.472 where: short stacking energy: -218.383 Base-Backbone interact. energy: 0.464 local terms energy: -219.499960 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -529.415658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415658 (E_RNA) where: Base-Base interactions energy: -329.245 where: short stacking energy: -151.363 Base-Backbone interact. energy: 2.803 local terms energy: -202.973247 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -243.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.152623 (E_RNA) where: Base-Base interactions energy: -104.752 where: short stacking energy: -78.032 Base-Backbone interact. energy: 1.478 local terms energy: -139.879079 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1060.468343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.468343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.468343 (E_RNA) where: Base-Base interactions energy: -758.710 where: short stacking energy: -316.333 Base-Backbone interact. energy: -0.020 local terms energy: -301.738246 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -90.345 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -979.689647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.689647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.689647 (E_RNA) where: Base-Base interactions energy: -682.851 where: short stacking energy: -284.017 Base-Backbone interact. energy: -2.620 local terms energy: -294.218362 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -83.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -969.584798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.584798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.584798 (E_RNA) where: Base-Base interactions energy: -669.383 where: short stacking energy: -291.371 Base-Backbone interact. energy: -1.277 local terms energy: -298.925002 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -91.149 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -940.149153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.149153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.149153 (E_RNA) where: Base-Base interactions energy: -659.260 where: short stacking energy: -274.477 Base-Backbone interact. energy: -2.560 local terms energy: -278.328894 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -77.744 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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -890.582228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.582228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.582228 (E_RNA) where: Base-Base interactions energy: -607.153 where: short stacking energy: -248.995 Base-Backbone interact. energy: 0.178 local terms energy: -283.607018 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -823.360903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.360903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.360903 (E_RNA) where: Base-Base interactions energy: -571.875 where: short stacking energy: -246.278 Base-Backbone interact. energy: 3.335 local terms energy: -254.820901 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -667.845825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.845825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.845825 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -196.815 Base-Backbone interact. energy: -1.234 local terms energy: -237.020717 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -53.575 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -644.116981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.116981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.116981 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -205.267 Base-Backbone interact. energy: -0.739 local terms energy: -192.811502 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -521.108616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.108616 (E_RNA) where: Base-Base interactions energy: -316.080 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.663 local terms energy: -204.365304 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -237.928255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.928255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.928255 (E_RNA) where: Base-Base interactions energy: -88.596 where: short stacking energy: -63.043 Base-Backbone interact. energy: -1.099 local terms energy: -148.233634 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: 9.653 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1071.486479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.486479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.486479 (E_RNA) where: Base-Base interactions energy: -754.253 where: short stacking energy: -316.105 Base-Backbone interact. energy: -0.316 local terms energy: -316.917315 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -92.076 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -988.354297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.354297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.354297 (E_RNA) where: Base-Base interactions energy: -699.540 where: short stacking energy: -289.110 Base-Backbone interact. energy: -1.310 local terms energy: -287.504409 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -969.265648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.265648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.265648 (E_RNA) where: Base-Base interactions energy: -676.624 where: short stacking energy: -286.035 Base-Backbone interact. energy: -2.185 local terms energy: -290.456874 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -89.119 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: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -936.120915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.120915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.120915 (E_RNA) where: Base-Base interactions energy: -662.580 where: short stacking energy: -279.686 Base-Backbone interact. energy: -1.208 local terms energy: -272.332610 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -833.172567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.172567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.172567 (E_RNA) where: Base-Base interactions energy: -575.722 where: short stacking energy: -256.445 Base-Backbone interact. energy: -2.015 local terms energy: -255.435514 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -899.688762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.688762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.688762 (E_RNA) where: Base-Base interactions energy: -635.671 where: short stacking energy: -266.061 Base-Backbone interact. energy: -0.467 local terms energy: -263.551333 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -71.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -663.413457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.413457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.413457 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -207.818 Base-Backbone interact. energy: -0.355 local terms energy: -230.896126 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -32.460 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: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -633.504591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.504591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.504591 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -192.263 Base-Backbone interact. energy: -0.238 local terms energy: -205.113778 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -38.498 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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -510.445598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.445598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.445598 (E_RNA) where: Base-Base interactions energy: -340.643 where: short stacking energy: -173.426 Base-Backbone interact. energy: 1.495 local terms energy: -171.297146 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -256.080666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.080666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.080666 (E_RNA) where: Base-Base interactions energy: -105.346 where: short stacking energy: -74.678 Base-Backbone interact. energy: 2.052 local terms energy: -152.786619 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: 4.853 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1060.529254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.529254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.529254 (E_RNA) where: Base-Base interactions energy: -755.575 where: short stacking energy: -311.657 Base-Backbone interact. energy: 1.166 local terms energy: -306.120486 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -90.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -984.922630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.922630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.922630 (E_RNA) where: Base-Base interactions energy: -679.003 where: short stacking energy: -287.451 Base-Backbone interact. energy: -1.810 local terms energy: -304.110009 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -84.289 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -979.122436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.122436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.122436 (E_RNA) where: Base-Base interactions energy: -690.320 where: short stacking energy: -292.456 Base-Backbone interact. energy: -2.040 local terms energy: -286.762384 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -89.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -952.192362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.192362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.192362 (E_RNA) where: Base-Base interactions energy: -671.210 where: short stacking energy: -259.948 Base-Backbone interact. energy: -1.697 local terms energy: -279.285342 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -75.731 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: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -836.181811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.181811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.181811 (E_RNA) where: Base-Base interactions energy: -577.617 where: short stacking energy: -236.197 Base-Backbone interact. energy: -1.539 local terms energy: -257.026196 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -864.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.961877 (E_RNA) where: Base-Base interactions energy: -607.578 where: short stacking energy: -243.452 Base-Backbone interact. energy: -0.695 local terms energy: -256.688529 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -692.081476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.081476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.081476 (E_RNA) where: Base-Base interactions energy: -453.113 where: short stacking energy: -206.402 Base-Backbone interact. energy: -1.174 local terms energy: -237.794451 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -39.556 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -647.902370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.902370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.902370 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -189.826 Base-Backbone interact. energy: 1.597 local terms energy: -217.419628 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -42.713 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -517.016173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.016173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016173 (E_RNA) where: Base-Base interactions energy: -320.822 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.978 local terms energy: -195.216424 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -33.561 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -248.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.510519 (E_RNA) where: Base-Base interactions energy: -99.452 where: short stacking energy: -76.709 Base-Backbone interact. energy: 0.503 local terms energy: -149.561960 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: 14.097 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1069.080579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.080579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.080579 (E_RNA) where: Base-Base interactions energy: -757.928 where: short stacking energy: -309.935 Base-Backbone interact. energy: -0.848 local terms energy: -310.304060 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -87.192 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -980.478931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.478931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.478931 (E_RNA) where: Base-Base interactions energy: -687.326 where: short stacking energy: -286.467 Base-Backbone interact. energy: -1.459 local terms energy: -291.694288 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -77.464 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -981.036513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.036513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.036513 (E_RNA) where: Base-Base interactions energy: -692.859 where: short stacking energy: -279.465 Base-Backbone interact. energy: 3.609 local terms energy: -291.786423 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -89.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -961.677635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.677635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.677635 (E_RNA) where: Base-Base interactions energy: -673.638 where: short stacking energy: -273.954 Base-Backbone interact. energy: -1.561 local terms energy: -286.478851 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -83.243 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -897.482717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.482717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.482717 (E_RNA) where: Base-Base interactions energy: -631.550 where: short stacking energy: -269.173 Base-Backbone interact. energy: -1.266 local terms energy: -264.666861 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -72.811 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -828.855799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.855799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.855799 (E_RNA) where: Base-Base interactions energy: -579.994 where: short stacking energy: -250.209 Base-Backbone interact. energy: 1.192 local terms energy: -250.053979 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -685.938517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.938517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.938517 (E_RNA) where: Base-Base interactions energy: -460.675 where: short stacking energy: -202.299 Base-Backbone interact. energy: 4.282 local terms energy: -229.545085 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -52.262 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -637.127086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.127086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.127086 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -183.791 Base-Backbone interact. energy: 1.040 local terms energy: -231.660499 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -29.882 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -506.200711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.200711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.200711 (E_RNA) where: Base-Base interactions energy: -335.393 where: short stacking energy: -152.819 Base-Backbone interact. energy: -2.042 local terms energy: -168.765256 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -228.472389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.472389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.472389 (E_RNA) where: Base-Base interactions energy: -82.381 where: short stacking energy: -67.600 Base-Backbone interact. energy: 3.147 local terms energy: -149.238053 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: 18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1060.232834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.232834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.232834 (E_RNA) where: Base-Base interactions energy: -736.815 where: short stacking energy: -306.781 Base-Backbone interact. energy: -1.816 local terms energy: -321.601852 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -62.706 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -93.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1006.393953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.393953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.393953 (E_RNA) where: Base-Base interactions energy: -704.540 where: short stacking energy: -293.965 Base-Backbone interact. energy: -0.065 local terms energy: -301.788571 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -87.683 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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -985.404067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.404067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.404067 (E_RNA) where: Base-Base interactions energy: -691.635 where: short stacking energy: -291.864 Base-Backbone interact. energy: -1.882 local terms energy: -291.886499 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -89.711 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: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -950.481953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.481953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.481953 (E_RNA) where: Base-Base interactions energy: -680.655 where: short stacking energy: -279.863 Base-Backbone interact. energy: -1.808 local terms energy: -268.019272 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -866.748428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.748428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.748428 (E_RNA) where: Base-Base interactions energy: -607.331 where: short stacking energy: -242.564 Base-Backbone interact. energy: -1.061 local terms energy: -258.356441 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -63.640 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -801.346645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.346645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.346645 (E_RNA) where: Base-Base interactions energy: -549.243 where: short stacking energy: -241.302 Base-Backbone interact. energy: -1.443 local terms energy: -250.660455 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -64.554 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -664.420067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.420067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.420067 (E_RNA) where: Base-Base interactions energy: -455.786 where: short stacking energy: -209.803 Base-Backbone interact. energy: 0.572 local terms energy: -209.206110 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -610.997707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.997707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997707 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.066 local terms energy: -219.211360 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -579.801670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801670 (E_RNA) where: Base-Base interactions energy: -371.109 where: short stacking energy: -160.008 Base-Backbone interact. energy: -2.494 local terms energy: -206.198953 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -260.409098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.409098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.409098 (E_RNA) where: Base-Base interactions energy: -89.507 where: short stacking energy: -88.364 Base-Backbone interact. energy: 1.273 local terms energy: -172.174611 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -22.015 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1067.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.293061 (E_RNA) where: Base-Base interactions energy: -755.080 where: short stacking energy: -307.799 Base-Backbone interact. energy: 0.487 local terms energy: -312.700199 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -91.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -996.269450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.269450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.269450 (E_RNA) where: Base-Base interactions energy: -699.506 where: short stacking energy: -287.711 Base-Backbone interact. energy: -1.584 local terms energy: -295.179588 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -973.876567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.876567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.876567 (E_RNA) where: Base-Base interactions energy: -686.929 where: short stacking energy: -272.175 Base-Backbone interact. energy: 1.533 local terms energy: -288.481102 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -81.367 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -947.839304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.839304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.839304 (E_RNA) where: Base-Base interactions energy: -667.851 where: short stacking energy: -289.918 Base-Backbone interact. energy: -0.879 local terms energy: -279.108787 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -85.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -895.399502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.399502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.399502 (E_RNA) where: Base-Base interactions energy: -614.175 where: short stacking energy: -254.797 Base-Backbone interact. energy: -0.709 local terms energy: -280.516107 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -75.164 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -852.100942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.100942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.100942 (E_RNA) where: Base-Base interactions energy: -574.548 where: short stacking energy: -267.884 Base-Backbone interact. energy: -0.213 local terms energy: -277.339214 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -76.006 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -639.313726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.313726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.313726 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -194.900 Base-Backbone interact. energy: -0.311 local terms energy: -225.525871 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -650.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.301762 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -189.163 Base-Backbone interact. energy: 0.018 local terms energy: -220.847743 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -39.319 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -569.092442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.092442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092442 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -167.393 Base-Backbone interact. energy: 0.186 local terms energy: -198.754602 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -33.581 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -286.530019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.530019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.530019 (E_RNA) where: Base-Base interactions energy: -136.286 where: short stacking energy: -85.035 Base-Backbone interact. energy: 0.636 local terms energy: -150.879570 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1062.797735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.797735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.797735 (E_RNA) where: Base-Base interactions energy: -738.052 where: short stacking energy: -307.605 Base-Backbone interact. energy: -1.062 local terms energy: -323.683260 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -93.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -990.185390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.185390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.185390 (E_RNA) where: Base-Base interactions energy: -704.707 where: short stacking energy: -290.856 Base-Backbone interact. energy: -1.762 local terms energy: -283.716963 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -963.137289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.137289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.137289 (E_RNA) where: Base-Base interactions energy: -684.755 where: short stacking energy: -293.233 Base-Backbone interact. energy: -1.653 local terms energy: -276.729332 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -75.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -919.047486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.047486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.047486 (E_RNA) where: Base-Base interactions energy: -667.648 where: short stacking energy: -270.849 Base-Backbone interact. energy: -0.928 local terms energy: -250.471495 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -71.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -910.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.783862 (E_RNA) where: Base-Base interactions energy: -627.995 where: short stacking energy: -264.410 Base-Backbone interact. energy: -1.574 local terms energy: -281.214746 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -83.377 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -849.402949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.402949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.402949 (E_RNA) where: Base-Base interactions energy: -600.081 where: short stacking energy: -243.533 Base-Backbone interact. energy: -1.644 local terms energy: -247.677776 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -64.374 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: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -660.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.178384 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -197.605 Base-Backbone interact. energy: -1.003 local terms energy: -221.921806 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -652.144890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.144890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.144890 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -194.296 Base-Backbone interact. energy: -1.428 local terms energy: -206.743927 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -464.763943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.763943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.763943 (E_RNA) where: Base-Base interactions energy: -283.039 where: short stacking energy: -150.690 Base-Backbone interact. energy: -1.243 local terms energy: -180.481331 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -24.045 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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -301.401960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.401960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.401960 (E_RNA) where: Base-Base interactions energy: -136.819 where: short stacking energy: -93.803 Base-Backbone interact. energy: 2.882 local terms energy: -167.464794 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: 1.652 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1071.667622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.667622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.667622 (E_RNA) where: Base-Base interactions energy: -760.655 where: short stacking energy: -310.809 Base-Backbone interact. energy: 0.415 local terms energy: -311.428294 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -94.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -990.882511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.882511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.882511 (E_RNA) where: Base-Base interactions energy: -693.693 where: short stacking energy: -302.467 Base-Backbone interact. energy: 0.676 local terms energy: -297.864875 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -970.081137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.081137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.081137 (E_RNA) where: Base-Base interactions energy: -686.464 where: short stacking energy: -279.892 Base-Backbone interact. energy: -0.725 local terms energy: -282.891872 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -81.654 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -935.775843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.775843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.775843 (E_RNA) where: Base-Base interactions energy: -658.004 where: short stacking energy: -282.044 Base-Backbone interact. energy: 1.963 local terms energy: -279.734790 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -80.609 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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -876.340236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.340236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.340236 (E_RNA) where: Base-Base interactions energy: -602.239 where: short stacking energy: -252.018 Base-Backbone interact. energy: -2.838 local terms energy: -271.263412 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -889.001865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.001865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.001865 (E_RNA) where: Base-Base interactions energy: -620.423 where: short stacking energy: -269.145 Base-Backbone interact. energy: -0.278 local terms energy: -268.301485 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -81.307 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -667.324869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.324869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.324869 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -202.724 Base-Backbone interact. energy: 0.438 local terms energy: -220.881789 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -46.338 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: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -591.963960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963960 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -172.053 Base-Backbone interact. energy: -1.040 local terms energy: -217.235144 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -32.962 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -461.873828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.873828 (E_RNA) where: Base-Base interactions energy: -275.713 where: short stacking energy: -144.504 Base-Backbone interact. energy: 0.300 local terms energy: -186.460795 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -347.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.113836 (E_RNA) where: Base-Base interactions energy: -176.030 where: short stacking energy: -101.483 Base-Backbone interact. energy: 0.112 local terms energy: -171.195792 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -33.951 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1073.110438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.110438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.110438 (E_RNA) where: Base-Base interactions energy: -746.509 where: short stacking energy: -318.213 Base-Backbone interact. energy: -0.827 local terms energy: -325.774122 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -95.035 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -988.733798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.733798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.733798 (E_RNA) where: Base-Base interactions energy: -692.983 where: short stacking energy: -274.791 Base-Backbone interact. energy: -1.612 local terms energy: -294.138252 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -79.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -969.683923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.683923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.683923 (E_RNA) where: Base-Base interactions energy: -665.146 where: short stacking energy: -304.223 Base-Backbone interact. energy: -0.296 local terms energy: -304.242228 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -95.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -924.743926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.743926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.743926 (E_RNA) where: Base-Base interactions energy: -637.385 where: short stacking energy: -248.729 Base-Backbone interact. energy: -1.016 local terms energy: -286.342109 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -66.460 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -875.426943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.426943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.426943 (E_RNA) where: Base-Base interactions energy: -615.959 where: short stacking energy: -277.845 Base-Backbone interact. energy: -0.678 local terms energy: -258.789452 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -77.746 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -893.147918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.147918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.147918 (E_RNA) where: Base-Base interactions energy: -627.347 where: short stacking energy: -259.392 Base-Backbone interact. energy: -1.083 local terms energy: -264.718313 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -80.017 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -652.896481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.896481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.896481 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -188.208 Base-Backbone interact. energy: -1.347 local terms energy: -215.508678 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -607.331342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331342 (E_RNA) where: Base-Base interactions energy: -393.140 where: short stacking energy: -187.580 Base-Backbone interact. energy: -0.659 local terms energy: -213.533184 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -476.979893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.979893 (E_RNA) where: Base-Base interactions energy: -290.717 where: short stacking energy: -150.114 Base-Backbone interact. energy: 0.257 local terms energy: -186.520550 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -352.728040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.728040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.728040 (E_RNA) where: Base-Base interactions energy: -205.351 where: short stacking energy: -109.002 Base-Backbone interact. energy: 2.088 local terms energy: -149.464863 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1051.493652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.493652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.493652 (E_RNA) where: Base-Base interactions energy: -740.101 where: short stacking energy: -320.783 Base-Backbone interact. energy: -0.239 local terms energy: -311.154307 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -68.215 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -95.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -988.640201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.640201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.640201 (E_RNA) where: Base-Base interactions energy: -695.531 where: short stacking energy: -282.141 Base-Backbone interact. energy: -0.669 local terms energy: -292.440406 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -83.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -971.877253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.877253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.877253 (E_RNA) where: Base-Base interactions energy: -685.627 where: short stacking energy: -275.215 Base-Backbone interact. energy: -0.552 local terms energy: -285.698065 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -86.373 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -909.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.934540 (E_RNA) where: Base-Base interactions energy: -633.161 where: short stacking energy: -255.933 Base-Backbone interact. energy: -0.769 local terms energy: -276.004776 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -73.951 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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -925.155290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.155290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.155290 (E_RNA) where: Base-Base interactions energy: -652.638 where: short stacking energy: -277.528 Base-Backbone interact. energy: -0.727 local terms energy: -271.789937 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -84.613 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -833.619402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.619402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.619402 (E_RNA) where: Base-Base interactions energy: -584.601 where: short stacking energy: -254.695 Base-Backbone interact. energy: -0.492 local terms energy: -248.526727 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -652.022630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.022630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.022630 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -191.297 Base-Backbone interact. energy: -0.490 local terms energy: -211.115964 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -33.289 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -670.645514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.645514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.645514 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -200.156 Base-Backbone interact. energy: -1.719 local terms energy: -221.558891 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -522.129764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.129764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129764 (E_RNA) where: Base-Base interactions energy: -340.200 where: short stacking energy: -161.658 Base-Backbone interact. energy: -1.393 local terms energy: -180.536117 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -348.479452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.479452 (E_RNA) where: Base-Base interactions energy: -178.441 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.895 local terms energy: -169.143980 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -2.572 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1048.774219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.774219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.774219 (E_RNA) where: Base-Base interactions energy: -732.656 where: short stacking energy: -299.411 Base-Backbone interact. energy: -2.063 local terms energy: -314.055120 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -67.207 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -88.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -986.992128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.992128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.992128 (E_RNA) where: Base-Base interactions energy: -688.621 where: short stacking energy: -298.453 Base-Backbone interact. energy: -0.928 local terms energy: -297.443240 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -967.856344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.856344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.856344 (E_RNA) where: Base-Base interactions energy: -690.165 where: short stacking energy: -297.499 Base-Backbone interact. energy: -0.801 local terms energy: -276.890500 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -920.516161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.516161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.516161 (E_RNA) where: Base-Base interactions energy: -638.544 where: short stacking energy: -267.263 Base-Backbone interact. energy: -1.584 local terms energy: -280.388868 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -909.899488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.899488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.899488 (E_RNA) where: Base-Base interactions energy: -643.362 where: short stacking energy: -273.997 Base-Backbone interact. energy: 0.283 local terms energy: -266.820422 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -873.157263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.157263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.157263 (E_RNA) where: Base-Base interactions energy: -597.184 where: short stacking energy: -273.510 Base-Backbone interact. energy: -1.674 local terms energy: -274.299077 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -63.127 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -84.579 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: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -693.571518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.571518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.571518 (E_RNA) where: Base-Base interactions energy: -459.280 where: short stacking energy: -187.486 Base-Backbone interact. energy: 0.173 local terms energy: -234.465067 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -676.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.885795 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -197.889 Base-Backbone interact. energy: -2.269 local terms energy: -226.002399 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -52.968 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -518.058750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.058750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.058750 (E_RNA) where: Base-Base interactions energy: -319.564 where: short stacking energy: -159.609 Base-Backbone interact. energy: -2.863 local terms energy: -195.632029 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -345.923942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923942 (E_RNA) where: Base-Base interactions energy: -184.982 where: short stacking energy: -101.036 Base-Backbone interact. energy: 0.680 local terms energy: -161.622467 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -12.234 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) out arg RESULTS//1/Test-37ccee35_01 DONE DONE DONE DONE DONE DONE